NIST 07071520243D 1 1.00000 -559.59294 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 30 0 0 0 0 0 0 0 0999 V2000 1.3454 -0.0191 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.0763 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 1.3524 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 0.2184 0.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -0.1869 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 1.3533 -3.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 2.5710 -3.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 2.5448 -2.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 1.1066 -4.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 0.5141 -5.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6201 -0.4540 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 -0.4297 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 -0.5588 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -0.6669 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 1.8984 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 1.8796 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 2.6553 -4.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 3.4774 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 1.6801 -3.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 3.4565 -3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 2.4852 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 0.3935 -4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 2.0276 -4.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1559 -0.4223 -5.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 0.3090 -6.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 1.1923 -6.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 0.3067 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 -1.4352 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 0.5510 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7647 -0.6399 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -1.1834 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 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. > 2015-07-07 > 5515-83-3 > B3LYP/6-31G* > 4.4178 debye > -559.592943088 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.4755 1.2344 30.7326 1.5712 68.4694 1.3733 80.5065 0.1966 88.3764 0.1499 91.7171 0.5545 111.4923 1.9445 148.1196 2.1202 190.3771 1.5529 215.4187 0.9462 223.6338 1.0839 265.0870 0.3843 271.2363 0.2885 302.6293 1.2236 320.9676 0.0646 358.2527 0.8303 419.0965 7.2116 463.7421 0.9731 486.7973 4.7992 516.4919 2.0714 589.2552 18.5213 702.6158 0.3417 778.1489 11.5050 797.2382 0.8821 811.2569 8.5659 815.8868 2.4420 839.2037 1.0170 860.4230 5.5692 934.5538 4.4623 976.5055 3.6589 1011.8465 7.2843 1036.5596 13.0700 1051.7111 50.2127 1084.4659 64.9620 1088.7459 49.5039 1096.5610 8.4816 1112.9012 7.3031 1131.7406 17.9317 1154.9269 23.3207 1187.9607 14.7133 1192.4596 24.5820 1242.9906 299.7623 1248.2195 16.7906 1271.9551 30.9471 1320.8042 13.3390 1328.6743 30.7974 1342.0529 13.9639 1349.0523 102.3649 1353.4328 24.9708 1414.4453 10.1052 1419.0257 25.1574 1420.0680 4.1418 1432.0747 8.6419 1446.1276 17.0271 1447.2731 12.4966 1449.3838 14.2951 1514.5965 5.4563 1515.5211 5.5818 1516.4411 3.3892 1520.0109 1.7892 1521.3107 4.2364 1527.9494 3.0297 1530.4759 1.4080 1537.8649 5.6525 1540.0672 2.2553 1544.6989 5.7594 1550.0270 2.2992 1839.2982 284.0461 2927.8192 21.4579 2931.6494 35.6253 2942.6296 160.6164 3037.9402 31.1772 3053.6998 21.9152 3054.5055 20.1746 3064.2433 17.1209 3076.4312 24.8394 3082.6186 27.5735 3092.2741 12.8045 3096.3736 12.3383 3116.1632 10.9060 3119.2501 49.6650 3122.4865 24.8550 3131.1627 43.3505 3132.4555 32.8898 3135.3769 21.5312 3146.1007 26.8289 3146.6687 24.1734 > 1.26823 GHz 0.43005 GHz 0.34654 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$