NIST 07121417593D 1 1.00000 -558.16126 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 -4.7950 -0.3247 -0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -1.0968 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 -0.0054 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 0.9869 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 0.7251 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 1.9939 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 2.2541 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 3.2655 1.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 4.0639 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 3.8246 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 2.8041 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 5.0365 1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 5.8582 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 0.1733 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0048 -0.9612 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 -1.8348 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -1.6290 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 0.4251 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 -0.3956 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 0.3397 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 1.6417 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 1.6667 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 3.4571 2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 4.4195 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 2.6385 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 6.5522 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 5.2738 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 6.4310 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 9 12 1 0 12 13 1 0 4 3 1 0 3 2 1 0 2 1 1 0 1 5 1 0 4 5 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 6 11 2 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 5 20 1 0 5 21 1 0 7 22 1 0 8 23 1 0 10 24 1 0 11 25 1 0 13 26 1 0 13 27 1 0 13 28 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. > 2014-07-12 > 54660-04-7 > B3LYP/6-31G* > 2.1132 debye > -558.161262867 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.0668 2.0751 70.4393 1.6202 92.9378 0.2674 126.2699 0.9898 136.4164 2.6224 160.3370 2.5059 246.9024 1.4870 251.5734 0.3583 256.7287 0.1525 309.0197 1.4939 376.4275 0.1011 427.6770 0.0694 436.1731 3.5149 502.9897 0.5666 529.4799 5.8343 589.4732 1.0722 600.3304 14.7321 654.8848 0.7003 712.9889 0.0878 760.9293 7.5614 800.5021 6.7267 821.7146 15.2251 824.7877 50.7684 886.4281 2.3432 891.7219 4.8083 907.6067 1.2060 928.4704 0.5146 934.0847 0.8942 944.3109 0.8183 989.5183 16.6949 1003.2362 1.3335 1024.8761 0.6314 1062.1774 1.5416 1088.8825 75.6549 1149.9743 2.4363 1166.8835 2.7466 1185.9167 0.7707 1187.8860 12.8537 1212.2961 5.3900 1218.3516 9.0337 1219.3344 5.2020 1230.6651 37.9444 1266.4308 11.3453 1281.9256 59.6743 1291.4552 303.3406 1334.9440 36.9241 1347.4129 31.2346 1356.9482 5.6701 1365.7192 0.5862 1393.7197 23.4069 1402.8283 2.4353 1422.1538 164.7405 1480.1775 7.6623 1499.4446 34.6543 1517.6103 4.5331 1520.1367 2.7855 1529.3077 21.9400 1536.7400 67.7000 1557.2307 6.2328 1563.3822 249.4305 1578.5979 153.2062 1624.1459 7.1468 1686.3125 14.3907 2965.3240 92.2540 2979.2965 62.9182 3012.0629 69.5439 3037.5501 33.1777 3041.5700 19.8567 3063.4964 26.3339 3065.1360 51.6678 3067.0716 65.4280 3113.0119 42.9760 3121.5122 46.8001 3147.4466 34.7047 3201.0085 19.0190 3206.6393 13.5393 3218.4176 17.8516 3223.0647 9.0794 > 2.80960 GHz 0.35543 GHz 0.32034 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$