NIST 07251215373D 1 1.00000 -735.89051 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 0.8568 -0.1069 0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 0.7605 -0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -1.1135 0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 0.0553 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 1.0503 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 2.3950 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9067 3.3582 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 2.9739 -2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 1.6481 -2.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 0.6844 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 3.9963 -3.3088 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 5.1587 -3.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 3.6266 -4.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -1.0750 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 2.6783 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 4.4014 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 1.3856 -3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 -0.3549 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -1.3424 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -0.7503 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -1.9551 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M CHG 4 1 1 3 -1 11 1 13 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-07-25 > 16698-03-6 > B3LYP/6-31G* > 4.2819 debye > -735.890510281 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.9797 2.7487 55.8215 0.9625 74.5181 0.9854 87.6731 3.3742 145.2076 2.2927 170.6989 5.0075 195.9989 1.5325 244.4698 2.0063 275.8643 0.6448 348.2557 2.5908 379.6624 1.8575 411.5431 0.4173 424.1801 2.0773 508.9873 6.6477 514.8656 2.8676 536.3423 1.3925 624.3537 13.3476 645.4743 2.5567 704.5176 12.5129 709.5826 11.4564 757.2019 11.1808 764.1264 23.0985 808.2214 22.2289 841.0773 3.6456 870.0790 36.2898 875.1899 23.8121 954.1504 126.1227 977.9392 1.4341 989.5482 1.5791 1033.4111 6.9740 1118.7119 122.7436 1136.1749 27.6042 1141.2176 8.3197 1153.9777 9.7945 1195.0741 21.4528 1215.3079 4.9617 1322.8723 542.0875 1335.6440 9.3762 1363.7321 40.4017 1374.9592 15.9615 1397.7203 322.7660 1460.2807 3.9320 1479.4038 36.5086 1510.6360 17.9201 1533.9973 10.3192 1544.5904 29.3994 1617.8531 113.2718 1653.9484 28.2275 1667.8257 118.9719 1676.3293 287.3755 3066.8863 20.0972 3153.5015 9.1432 3189.3589 3.3976 3221.7242 4.2100 3251.3607 0.9139 3255.7194 1.7158 3263.2871 1.5652 > 2.06844 GHz 0.33013 GHz 0.29724 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$