NIST 07281513003D 1 1.00000 -1179.43216 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 65 65 0 0 0 0 0 0 0 1 V2000 -17.3382 9.8813 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8862 9.5615 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 0.7070 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 0.0199 0.8805 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 -0.1031 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 -0.3398 2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.1668 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 -0.4487 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 -1.3348 0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -0.0798 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 -0.6623 1.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 0.2990 -0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5174 8.0879 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -0.8609 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 -2.1445 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5159 -0.7590 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 -2.5374 0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0637 7.7606 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7492 0.6518 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2003 0.9213 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5747 2.4002 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0329 2.7007 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4098 4.1766 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8663 4.4896 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2390 5.9647 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6942 6.2863 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5710 10.9393 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5363 9.6596 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0399 9.2874 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7086 9.8311 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2096 10.1931 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 0.8604 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 1.6991 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 0.4665 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 -1.0379 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.8993 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 0.5808 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -2.1406 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 -1.3558 2.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3921 0.4895 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6977 7.8172 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1936 7.4559 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6068 0.0077 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -0.9005 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -2.3042 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -3.0082 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 -2.0808 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8835 8.0357 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3887 8.3911 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 0.9460 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 1.2258 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3611 0.5983 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8465 0.2954 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3971 2.7117 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9092 3.0183 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2104 2.4011 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6995 2.0771 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2287 4.4723 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7396 4.7992 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0466 4.2034 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5368 3.8621 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0576 6.2483 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5664 6.5919 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8750 6.0093 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3672 5.6557 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 13 1 0 4 10 1 0 8 9 1 0 9 16 1 0 9 17 2 0 10 11 1 0 10 12 2 0 11 14 1 0 13 18 1 0 14 15 1 0 16 19 1 0 18 26 1 0 19 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 4 6 1 0 6 7 1 0 7 8 1 0 8 5 1 0 5 3 1 0 4 3 1 0 1 27 1 0 1 28 1 0 1 29 1 0 2 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 5 34 1 0 5 35 1 0 6 36 1 0 6 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 13 41 1 0 13 42 1 0 14 43 1 0 14 44 1 0 15 45 1 0 15 46 1 0 15 47 1 0 18 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 21 54 1 0 21 55 1 0 22 56 1 0 22 57 1 0 23 58 1 0 23 59 1 0 24 60 1 0 24 61 1 0 25 62 1 0 25 63 1 0 26 64 1 0 26 65 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. > 2015-07-28 > U322011 > B3LYP/6-31G* > 4.1288 debye > -1179.43215619 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.9068 0.2783 15.4284 0.5393 19.8872 0.1723 23.4714 0.3824 30.6037 0.0978 40.3710 0.6848 44.0048 0.0115 64.3874 0.2047 65.2083 0.6878 71.1943 0.8291 81.6163 1.5407 89.8436 2.7172 99.5187 0.1000 107.6477 0.1728 109.5663 0.1907 130.1880 0.4459 133.0824 0.4630 136.4892 0.2934 142.5872 1.1513 143.7902 0.2443 159.9643 0.9316 168.0121 0.3076 178.1495 1.4688 185.7784 0.4593 203.9109 3.4522 223.3430 1.4866 237.4660 0.1413 253.8190 0.0028 259.4019 3.1413 278.5459 2.2015 298.4364 2.7473 303.0672 3.8117 351.0139 3.1817 357.1274 9.4010 386.0789 9.1582 404.6408 7.6784 422.6968 1.4522 442.7521 1.2122 467.5362 0.3810 488.7862 4.5118 503.7545 1.8090 511.1995 0.7841 541.7793 12.4786 562.6447 9.9586 644.5040 3.2716 673.8136 3.8794 728.4023 7.7119 738.4200 5.7775 739.0934 0.5159 743.7912 1.9324 756.0347 19.0208 756.3580 0.6582 779.9524 0.5275 781.1168 8.5095 813.2852 0.0870 827.6854 2.0384 832.8582 1.9473 850.6062 0.1617 860.1287 0.0929 888.3313 1.1281 904.7699 1.5871 909.1947 6.3774 914.1027 0.3815 957.7878 9.3568 970.3719 0.0728 987.7594 22.8964 992.3999 0.5602 1000.5278 1.0820 1005.5886 8.5460 1023.0004 5.8876 1024.4483 1.4650 1037.2391 23.0975 1046.8969 0.6848 1050.2975 36.2387 1058.1732 1.8924 1067.4911 0.0249 1071.0260 5.9021 1073.5502 0.4928 1076.3801 0.0599 1077.9006 1.9844 1086.4760 27.1000 1106.1091 41.0163 1113.3644 65.7911 1118.1380 14.1891 1131.6537 52.0905 1151.6190 8.4400 1155.2617 73.7590 1193.4399 2.0609 1197.9531 281.3820 1204.1966 414.8695 1209.3627 66.7251 1224.8437 1.6570 1227.7906 27.5079 1239.7491 27.0823 1249.6079 0.9644 1271.1696 22.9957 1273.6214 106.1880 1278.5777 0.6226 1303.4499 18.6449 1304.7765 31.0005 1306.6178 1.0899 1313.4536 74.4132 1329.8489 3.2221 1335.3030 49.6962 1336.6888 15.7627 1339.0231 9.0243 1342.2008 2.8405 1346.8120 14.7267 1348.6624 0.0899 1349.3817 0.2814 1356.0277 0.1553 1356.5202 0.1835 1363.6800 186.3221 1367.8723 2.0266 1383.5261 26.4801 1393.8145 5.1218 1395.8241 0.0794 1412.7062 5.7858 1416.0211 1.7958 1426.3722 24.3932 1426.7603 30.2716 1427.8900 4.7324 1429.6992 0.8275 1431.7415 6.6614 1440.0330 1.0110 1441.7337 50.3333 1444.5973 12.2552 1477.3780 234.2307 1507.8247 1.9127 1512.9108 0.0524 1513.0721 0.0058 1515.0820 16.0536 1515.6701 0.0761 1516.1601 0.0290 1518.2973 0.4451 1518.6530 13.3749 1520.4680 9.7006 1521.6516 0.5365 1521.8512 21.8837 1526.2787 1.6206 1530.0939 5.8029 1530.8268 8.2192 1531.7497 1.1954 1537.0339 2.1573 1538.3886 19.7813 1541.6746 0.1014 1545.0081 5.2844 1548.5323 2.6587 1790.5062 390.0221 1833.4842 285.9153 2987.1205 16.7177 2991.4782 85.9527 3009.5224 0.2850 3010.5099 0.0748 3012.0648 0.3075 3012.9359 1.0837 3015.3116 2.7885 3016.9836 1.0487 3022.5914 1.3816 3027.3496 0.0508 3029.7206 211.2516 3030.8762 0.4404 3031.9445 54.7085 3032.3072 0.3340 3035.1557 0.4886 3038.9663 1.6054 3041.4452 44.2352 3044.4723 0.6111 3053.0997 40.3830 3053.9994 17.2252 3054.2592 1.3548 3058.7628 5.4803 3058.8128 43.1624 3063.4821 8.3280 3065.9311 22.3105 3071.1881 0.0149 3074.1380 39.0098 3078.4361 194.9707 3091.2233 35.0761 3100.6155 35.3659 3103.5139 76.4880 3106.2302 70.7091 3110.7199 45.2001 3123.0549 27.4348 3123.4449 21.7798 3138.5477 10.8068 3156.9393 27.0218 3161.4632 3.1703 3178.6019 4.0867 > 0.52393 GHz 0.02911 GHz 0.02803 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$