NIST 07181217293D 1 1.00000 -891.46738 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 1 0 0 0 0 0999 V2000 -1.1599 0.0170 0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 1.1304 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 0.5635 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -0.7518 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 -1.1478 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 2.2773 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1326 3.3352 -0.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 1.9222 -1.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 1.6250 1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 2.3411 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 2.5774 0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 2.7712 3.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 -1.7919 -1.4369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -1.1420 -2.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -2.9387 -1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 2.9428 -2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9244 1.1920 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -1.4632 0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -1.9329 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 3.4360 3.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 1.9016 3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 3.2911 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 2.4693 -3.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 3.2824 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 3.7903 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 M CHG 2 13 1 15 -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. > 2012-07-18 > 22401-53-2 > B3LYP/6-31G* > 3.4262 debye > -891.467381479 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.9587 0.8022 45.7339 4.7209 53.7578 0.8692 67.9824 2.6575 83.8876 0.4515 96.0444 0.2975 110.0440 0.2632 120.6058 3.1695 140.8425 1.5773 170.1526 0.5141 194.9879 2.3852 236.5263 3.9497 270.6928 5.2589 301.8402 15.1739 320.6805 5.7329 348.0644 10.0062 393.9617 0.4615 395.4833 13.0979 435.2802 4.3731 525.6617 4.1964 568.6155 3.5618 605.9038 8.2095 653.3623 17.3622 684.7695 11.0246 720.4681 9.7580 763.5256 19.9105 789.1554 43.1765 812.8228 4.5585 842.9668 31.5604 858.4179 47.3580 895.7015 4.4776 922.1463 20.4472 967.3946 0.5038 982.7227 23.0370 1000.2496 22.6494 1030.4881 11.5659 1036.5409 197.6111 1076.7900 17.3403 1084.1585 288.5787 1141.2470 252.9022 1167.8988 67.6430 1175.9015 27.5010 1185.7985 8.1973 1225.1206 17.0742 1258.5026 269.3366 1306.2818 4.4502 1336.7833 188.7850 1350.4268 14.2344 1360.9279 33.1336 1420.7800 164.0519 1424.7700 13.2983 1491.8555 10.1880 1498.2662 12.3357 1502.7576 9.0807 1513.8122 6.8218 1520.6597 7.9993 1698.0919 146.0363 1702.2834 93.2231 1822.6796 219.8446 1851.6067 199.1890 3074.1487 1.1036 3081.4150 26.4400 3115.7528 14.6387 3137.9627 3.4054 3159.2419 16.2211 3187.0562 5.4914 3196.8752 10.2948 3260.8689 1.2756 3281.1966 0.2418 > 0.80553 GHz 0.42144 GHz 0.33975 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$