NIST 06251407173D 1 1.00000 -499.42902 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 0.3748 1.8501 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 0.6108 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 2.0442 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 -0.4792 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.5071 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -0.2571 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -1.8346 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 0.9774 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 3.2478 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -2.9572 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -2.0802 0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 2.6899 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 1.4744 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 0.1904 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -0.2451 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 -1.0770 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 1.1329 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 3.8944 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 -3.1484 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -3.8603 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -2.7172 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 3 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 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. > 2014-06-25 > 875-59-2 > B3LYP/6-31G* > 2.4294 debye > -499.429015402 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.8048 4.3429 95.2786 0.0001 185.6757 0.5638 201.5914 0.0788 220.7688 7.6287 231.4626 0.3704 289.1501 0.7686 325.9064 1.2108 352.1970 0.6643 400.4644 120.7612 401.0835 3.7141 457.6905 0.7892 500.5009 3.6207 557.0877 11.6072 559.1327 2.1525 592.9610 32.0680 624.0887 2.8209 695.5896 1.8517 731.5998 0.1550 748.5060 2.5882 833.9273 10.8926 850.0951 30.6436 948.3646 22.9957 957.8884 0.0473 992.5654 26.7041 1043.3204 2.0649 1049.3522 0.5499 1072.4238 5.4897 1078.0615 9.2362 1160.5654 36.5349 1212.5000 81.4713 1217.5419 148.6659 1284.8394 209.9584 1304.8977 17.1691 1352.0524 62.5381 1374.7030 40.4306 1407.9763 40.2668 1446.4412 1.5141 1475.1322 48.0506 1502.5194 5.9309 1504.3797 4.7181 1511.7040 8.6874 1516.2994 50.7480 1545.5496 7.6647 1638.7125 30.6241 1665.1334 234.9081 1759.2371 173.1608 3054.0636 3.7726 3061.4262 24.5563 3114.7080 11.4632 3133.0135 18.3242 3135.2759 7.1332 3160.0451 27.4011 3168.6180 12.0967 3213.6167 4.8334 3228.6039 8.7332 3743.4739 54.3702 > 2.12908 GHz 0.77249 GHz 0.57080 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$