NIST 07021513103D 1 1.00000 -787.47060 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 62 61 0 0 0 0 0 0 0 0999 V2000 -0.3250 1.0232 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 1.6709 1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 3.0005 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5793 3.6591 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 4.9871 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 5.6517 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 6.9912 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 7.6901 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4648 9.2104 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 9.6029 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 11.1183 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 11.5242 2.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 13.0384 2.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 13.4468 4.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 14.9603 4.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 7.4426 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 5.9783 -1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8809 5.8267 -3.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2269 4.3684 -3.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2225 4.2280 -4.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 0.0764 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 1.6811 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 0.8131 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 0.9747 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 1.8373 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4203 3.6960 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 2.8334 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 2.9629 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 3.8281 1.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 5.6815 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 4.8165 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 4.9605 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 5.8201 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 7.6583 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 6.8403 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1198 7.2739 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 9.6934 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8189 9.6273 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5859 9.2222 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 9.1132 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 11.4959 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 11.6159 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 11.1529 3.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 11.0222 2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 13.4095 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 13.5419 2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 13.0787 5.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 12.9433 4.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 15.2183 5.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 15.3532 3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 15.4898 4.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0861 7.8963 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4849 7.9906 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3093 5.5053 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 5.4192 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4673 6.3104 -3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8055 6.3735 -2.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6370 3.8835 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 3.8231 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4482 3.1762 -4.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8261 4.6736 -5.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1694 4.7325 -4.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 10 11 1 0 5 6 1 0 11 12 1 0 1 2 1 0 12 13 1 0 6 7 1 0 13 14 1 0 3 4 1 0 14 15 1 0 7 8 1 0 8 16 1 0 16 17 1 0 8 9 1 0 17 18 1 0 4 5 1 0 18 19 1 0 9 10 1 0 19 20 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 10 39 1 0 10 40 1 0 11 41 1 0 11 42 1 0 12 43 1 0 12 44 1 0 13 45 1 0 13 46 1 0 14 47 1 0 14 48 1 0 15 49 1 0 15 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 17 54 1 0 17 55 1 0 18 56 1 0 18 57 1 0 19 58 1 0 19 59 1 0 20 60 1 0 20 61 1 0 20 62 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. > 2015-07-02 > R9657 > B3LYP/6-31G* > 0.0797 debye > -787.470597272 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.3630 0.0002 23.0867 0.0006 30.6436 0.0004 37.2253 0.0042 43.0837 0.0034 50.4440 0.0020 53.5228 0.0007 62.0163 0.0024 68.2784 0.0011 78.0320 0.0030 96.0899 0.0041 104.2249 0.0012 111.1247 0.0026 130.4854 0.0063 140.7553 0.0072 142.9732 0.0295 152.1373 0.0038 155.3221 0.0023 167.2488 0.0082 174.3709 0.0171 177.7809 0.0025 184.1121 0.0013 210.5955 0.0095 238.4444 0.0147 248.4817 0.0014 250.0629 0.0013 252.3950 0.0012 290.3897 0.0324 310.6969 0.0539 331.5869 0.0976 380.6735 0.1006 398.8317 0.3005 440.8806 0.0124 448.2653 0.1311 464.5695 0.2533 497.5026 0.0350 529.9922 0.1715 555.7294 0.0530 736.9423 5.2231 737.3360 3.8109 740.9502 3.4924 741.2796 0.4489 743.4673 0.3846 763.0931 0.6076 771.0713 1.0113 773.9512 1.2656 830.4303 0.1772 837.4654 0.1854 847.0992 0.7289 894.5935 1.1656 904.6613 1.9401 906.0976 0.9067 912.1099 0.6079 926.9150 0.7941 945.3321 0.6858 977.2122 0.1816 990.6581 0.0192 999.7496 0.0694 1012.5376 0.0669 1018.3014 0.0438 1026.0500 0.1997 1034.1084 0.3701 1038.0791 0.1091 1049.6761 0.1551 1051.9749 1.0499 1060.6059 0.2617 1066.2843 0.3542 1069.9724 0.1711 1073.7185 0.0586 1073.9700 0.1473 1077.2153 0.5633 1078.1373 0.0431 1092.2787 0.2848 1104.2064 0.4053 1136.6526 2.0253 1139.0156 3.0764 1162.9472 0.4975 1176.9593 1.6547 1200.8082 1.2525 1230.4372 0.9282 1234.6793 0.4744 1242.3229 2.1386 1254.1491 2.5605 1260.4547 2.1993 1275.2476 0.2607 1281.5520 0.3619 1285.8324 0.4663 1303.8157 1.8591 1305.9234 0.6349 1318.1755 0.8865 1326.4140 0.2732 1330.0822 0.8369 1336.4725 0.1663 1340.1561 0.7692 1343.4631 0.0624 1346.7029 0.4251 1348.5908 0.5993 1350.0625 0.0409 1353.5875 0.2277 1353.8942 0.8813 1355.8058 1.0293 1362.6662 2.4427 1368.6907 2.2063 1384.8533 1.3647 1394.2167 0.8215 1408.5346 1.3256 1412.3060 1.6476 1418.8799 1.5019 1422.7742 0.1481 1423.9773 0.8150 1426.7081 0.4128 1426.9187 0.6709 1430.8854 1.7283 1440.9079 0.9636 1441.4784 1.4769 1441.8386 0.9480 1508.3030 0.1424 1512.8192 0.3964 1514.1253 0.1954 1514.4992 1.0281 1514.8365 0.2331 1515.0956 0.2889 1516.6461 0.2186 1519.1885 1.4478 1520.7024 0.1724 1522.2495 1.5055 1524.2641 1.8834 1529.6874 5.7548 1529.7805 3.1559 1529.8800 3.5213 1530.3714 5.8712 1532.0661 0.6976 1533.8686 0.6424 1538.3562 0.0932 1540.4774 0.2301 1542.8952 3.3686 1544.4218 5.4190 1545.9953 3.1694 2991.1876 3.8134 3005.0529 0.4761 3009.4588 2.1579 3010.3338 0.2163 3010.6724 1.6716 3011.2240 0.1573 3012.0268 1.4544 3012.7259 5.3465 3015.9163 0.7593 3017.4269 12.7059 3018.9538 0.9247 3019.8657 6.6397 3023.6256 25.2555 3026.6583 17.5601 3027.9323 30.1319 3028.5905 124.3077 3029.9398 139.9681 3030.6931 1.0822 3031.6346 74.5216 3033.8652 3.2669 3035.5412 6.4931 3037.3575 0.1934 3038.2246 17.5168 3041.2057 58.8000 3041.3056 51.2284 3041.3584 26.4441 3042.5166 9.9008 3049.6058 23.8728 3051.8035 4.3151 3054.3706 4.9369 3057.3221 1.5533 3064.9231 1.2949 3068.6006 24.2238 3074.0372 13.1649 3076.1998 272.1947 3081.6881 143.9387 3105.8600 13.5988 3105.9019 108.5055 3105.9256 83.0335 3110.3086 40.1940 3110.4018 37.1422 3110.4543 58.4141 > 0.19340 GHz 0.09756 GHz 0.06598 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$