NIST 07081500133D 1 1.00000 -1356.31186 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 75 75 0 0 0 0 0 0 0 0999 V2000 5.5892 1.4898 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 0.8953 3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 1.5224 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 2.1804 3.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 0.2889 2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 0.9429 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 0.2990 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 0.8743 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 2.7678 4.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9487 2.2017 2.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 6.2646 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 5.6495 -2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 6.0292 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 1.9126 -1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -0.1078 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 4.1258 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 3.2863 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8118 0.7163 2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4185 1.1090 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4342 -0.3955 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8329 -0.8041 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4726 -1.9134 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8660 -2.3247 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5126 -3.4349 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9023 -3.8478 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5522 -4.9597 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9392 -5.3740 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5905 -6.4876 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9757 -6.9035 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6273 -8.0181 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0094 -8.4286 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 0.9159 4.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1159 2.0004 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -0.1916 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -0.1862 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 7.3582 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 5.9332 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6840 5.9990 -2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 6.0862 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 5.5954 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 7.1173 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 5.6882 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 3.7651 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 3.9233 -3.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 3.3654 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 3.5917 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4515 1.6077 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7470 0.3955 3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 0.2620 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 1.4543 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7768 -1.2775 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4924 -0.0651 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4886 0.0789 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7720 -1.1342 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8132 -2.7940 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5397 -1.5811 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5244 -1.4432 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7966 -2.6553 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8526 -4.3151 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5873 -3.1034 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5620 -2.9674 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8261 -4.1774 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8913 -5.8393 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6320 -4.6297 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6002 -4.4945 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8585 -5.7025 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9286 -7.3664 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6735 -6.1588 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6389 -6.0255 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8934 -7.2321 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9647 -8.8954 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7111 -7.6894 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4467 -9.2256 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7051 -7.5803 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 21.9527 -8.7946 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 9 2 0 4 10 1 0 6 8 1 0 8 14 1 0 8 15 2 0 10 19 1 0 11 12 1 0 12 13 1 0 12 16 1 0 14 17 1 0 16 17 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 2 32 1 0 3 33 1 0 5 34 1 0 7 35 1 0 11 36 1 0 11 37 1 0 11 38 1 0 12 39 1 0 13 40 1 0 13 41 1 0 13 42 1 0 16 43 1 0 16 44 1 0 17 45 1 0 17 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 20 51 1 0 20 52 1 0 21 53 1 0 21 54 1 0 22 55 1 0 22 56 1 0 23 57 1 0 23 58 1 0 24 59 1 0 24 60 1 0 25 61 1 0 25 62 1 0 26 63 1 0 26 64 1 0 27 65 1 0 27 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 29 70 1 0 30 71 1 0 30 72 1 0 31 73 1 0 31 74 1 0 31 75 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-08 > U356469 > B3LYP/6-31G* > 0.8304 debye > -1356.31185968 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.8061 0.0229 11.6260 0.0902 14.0990 0.1574 22.4373 0.1015 24.1100 0.2825 29.0757 0.2194 35.1061 0.1532 36.4829 0.3553 43.3291 0.1113 49.8015 0.2125 55.9059 4.2707 59.9934 1.6191 64.7293 0.4447 76.0494 0.3199 87.8424 1.1017 99.1844 3.4142 106.9070 0.5475 109.5603 0.2158 114.5345 0.8072 120.7333 0.3848 132.5030 0.2526 137.1186 0.5035 144.2959 0.0177 153.2047 0.3130 159.9452 1.1497 166.8728 0.0339 172.2155 0.5846 175.0282 0.0085 189.5076 1.1004 222.9675 0.0893 241.0050 0.0275 245.1636 0.4565 247.9734 0.0005 257.5178 0.2376 265.8082 0.9931 274.7090 0.6173 287.3119 2.3196 295.7636 0.1949 334.6839 4.0751 350.9892 0.2618 371.6386 0.0490 383.4682 1.5609 387.5007 0.4838 403.2994 7.0770 426.1140 2.4762 439.5012 2.1901 457.6140 1.0162 471.8603 2.3791 508.4979 0.1009 516.2529 1.1356 530.2111 0.0473 575.4066 2.0651 581.2926 0.8668 645.4111 47.3771 653.3038 28.9665 697.0590 1.1790 721.8420 1.7337 738.2211 1.6821 738.3947 4.5158 740.2206 3.3585 741.3243 50.7762 746.4125 0.3901 759.0582 1.1897 779.6212 0.1006 781.5117 1.6909 800.3121 1.2460 802.8109 0.0577 811.7524 0.5240 843.6095 12.5955 849.2747 0.4990 859.2850 2.1079 895.1744 0.5974 904.2337 1.5290 937.9955 1.7503 941.8758 7.8330 945.7845 5.8285 959.3226 0.2801 976.6802 1.3798 977.0798 0.8977 987.6698 0.3818 990.1931 2.4031 993.0977 0.4676 999.7428 0.4268 1006.2894 6.1442 1013.5075 4.9514 1017.7305 4.0500 1020.1455 2.5229 1025.1913 2.7920 1029.1949 0.6477 1034.9282 17.0443 1037.4134 42.5128 1047.4667 7.7062 1060.5389 3.9333 1067.8162 1.1135 1068.4822 0.9206 1072.5460 0.1068 1075.1329 0.1410 1075.7431 0.1213 1080.9670 4.1321 1111.2954 120.6387 1118.2291 80.7045 1125.8176 155.8804 1151.9523 25.4795 1154.6641 63.7008 1156.6761 2.3733 1187.9153 40.1186 1203.7214 17.8139 1207.0123 31.0976 1217.4374 4.6962 1223.4533 12.2664 1232.0160 0.7727 1240.3039 116.3382 1251.8191 210.7775 1259.5731 0.5747 1267.9311 3.6862 1279.7548 170.0557 1287.5625 0.4439 1293.8290 30.3021 1314.6415 47.0701 1315.7631 0.2696 1324.5770 378.2748 1332.3084 11.6524 1333.8483 10.5731 1335.3412 22.8220 1336.7720 12.0174 1340.7009 2.1909 1344.0404 0.7110 1345.1157 11.3084 1346.6988 18.2632 1348.1923 0.4111 1351.8012 2.0809 1355.6584 0.0030 1356.8647 2.1919 1367.0445 6.4821 1371.1308 3.0780 1387.9842 2.5456 1392.2992 6.8756 1394.2848 0.5690 1412.6661 1.0163 1424.3265 0.5411 1426.4874 0.0756 1428.7855 0.3679 1429.6063 0.0182 1432.3476 5.3718 1441.7149 6.8673 1441.7650 2.0222 1443.6329 6.3446 1453.6936 3.3379 1462.1519 2.5894 1512.2692 0.0298 1512.3312 0.0049 1514.3758 0.0557 1514.6451 0.0355 1516.9420 0.1795 1517.5073 1.1308 1517.5939 1.6477 1517.6421 1.6615 1520.0722 0.5527 1524.0256 0.2891 1528.1204 2.8121 1529.1080 0.7330 1529.3943 1.9888 1529.6077 5.3507 1533.9078 0.3839 1538.5488 1.3719 1539.2479 10.0651 1540.6159 7.1292 1542.4760 0.0617 1545.2934 2.0919 1545.6038 0.8568 1546.6895 4.2252 1637.7477 1.1963 1655.2417 9.3914 1813.7623 537.2381 1816.3185 88.5827 3009.3581 0.3032 3009.5617 0.0295 3011.3623 0.1203 3011.8674 0.4221 3013.7044 0.8432 3015.1120 0.7129 3016.2561 0.1995 3019.7105 2.6826 3022.6034 16.6426 3024.2731 0.7437 3027.9188 0.1223 3029.7103 305.0550 3030.3396 0.0189 3031.0940 0.0556 3032.8837 0.0022 3035.8893 0.3185 3039.5760 0.3888 3040.4778 26.7292 3041.2203 44.6300 3044.3384 18.7190 3044.9818 0.7296 3047.2206 4.7495 3051.4305 10.1379 3052.0884 0.8018 3056.3498 58.0724 3059.8756 0.0623 3067.1634 10.3502 3069.0067 28.1936 3073.4943 5.7043 3078.2012 269.4072 3086.0838 10.1140 3088.9533 41.2720 3103.4303 16.3132 3105.6694 70.0757 3109.3326 72.0862 3110.5832 45.7384 3110.9178 12.1075 3113.8924 67.9974 3118.8001 45.2213 3131.7668 28.6517 3202.7549 7.4652 3222.8924 4.1557 3224.0424 0.4767 3228.4716 6.2044 > 0.23333 GHz 0.02236 GHz 0.02193 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$