NIST 08091210373D 1 1.00000 -687.28189 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 2.3421 -0.6270 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 -1.9952 -1.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 0.0478 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 -2.6838 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -2.7355 -2.3844 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 -2.0360 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -0.6334 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4414 0.0832 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -0.0092 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 -0.9455 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 0.1987 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -1.6558 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -1.4473 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -0.5259 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -2.2586 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -2.5867 -3.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 -0.1215 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 1.1333 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -3.7586 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 -2.6432 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5223 -0.2672 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4153 -0.0902 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 1.1632 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 0.5480 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 -1.1276 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 0.9166 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -2.3940 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -0.4044 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 5 15 1 0 7 8 1 0 13 15 1 0 15 16 2 0 3 7 4 0 7 6 4 0 6 4 4 0 4 2 4 0 2 1 4 0 3 1 4 0 9 10 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 11 1 0 9 11 2 0 1 17 1 0 3 18 1 0 4 19 1 0 6 20 1 0 8 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 10 25 1 0 11 26 1 0 12 27 1 0 14 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. > 2012-08-09 > 32363-75-0 > B3LYP/6-31G* > 8.3437 debye > -687.281889054 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.9188 1.1062 50.3934 0.1111 53.2880 0.4509 58.4624 0.2718 108.8664 9.8063 121.2099 3.7467 186.5822 1.2252 211.9974 5.1606 287.6545 2.8009 316.8089 5.9633 354.5849 6.6350 391.1983 12.5266 413.3587 1.6249 418.7231 0.3418 428.5683 0.6161 501.7646 8.5397 517.6862 15.9019 606.9562 24.9153 621.5855 0.9711 633.8843 0.5664 678.5588 3.6503 694.8878 10.9595 707.5352 9.7130 715.3704 24.8602 743.9954 40.3659 809.3143 39.2136 819.3335 4.1665 823.6521 5.5029 847.8268 10.7725 865.7587 0.5768 901.1653 17.5436 941.7858 1.6046 943.0201 0.2804 964.8805 0.1943 973.6021 0.7086 998.0075 0.1253 1016.0047 15.8422 1018.5817 0.6200 1053.9100 7.2392 1057.0078 16.0782 1073.5654 5.9831 1104.5592 14.1024 1119.0809 5.1015 1148.2626 6.3131 1192.0617 0.0748 1206.2711 44.8245 1209.3994 93.4023 1236.1568 17.3250 1256.2472 7.0543 1293.6821 1.4061 1325.7011 659.6072 1344.6729 117.8040 1360.5247 33.4804 1362.7200 13.2222 1445.2535 0.0216 1490.8610 7.5299 1493.9099 10.9083 1512.6259 7.0321 1522.6430 9.0588 1531.8965 144.2016 1536.8632 6.6631 1582.1878 2.3562 1637.2174 5.8299 1656.8282 7.4678 1685.9537 81.3827 1724.5218 361.4978 3046.4864 30.2607 3099.0798 12.8239 3135.2665 12.4851 3179.3561 0.5662 3188.9597 10.8022 3200.0184 31.7383 3208.0023 16.4721 3208.2390 9.1739 3209.3951 5.9776 3218.6189 8.3115 3270.6077 0.6131 3285.1917 0.3822 > 0.90357 GHz 0.36015 GHz 0.29434 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$