NIST 08031215093D 1 1.00000 -464.71555 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 6.3627 1.7641 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8498 0.4958 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 1.9933 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 0.9768 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -0.2775 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 1.2274 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 -0.5313 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2113 0.3711 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7565 -0.8911 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 2.2647 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 1.6338 -1.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0778 2.5522 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 2.9861 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -1.0879 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 0.2773 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 -1.5224 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8409 -0.7692 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4577 -1.2005 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4582 -1.6695 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 2.3902 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 1.9588 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 3.2455 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 1.7566 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 0.8780 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 2.5855 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 4 6 1 0 6 10 1 0 6 11 1 0 8 9 1 0 1 2 1 0 2 7 2 0 7 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 12 1 0 3 13 1 0 5 14 1 0 6 15 1 0 7 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 11 25 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. > 2012-08-03 > 4132-48-3 > B3LYP/6-31G* > 1.2337 debye > -464.715546896 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.9737 0.4439 76.1997 1.5602 113.9340 2.1485 172.1608 0.5981 214.0188 0.4758 233.8914 0.0047 240.1793 0.5481 262.7678 0.4170 269.6010 0.5632 317.2570 1.3580 418.3397 0.3908 430.8582 1.1239 433.9493 0.7155 473.1664 2.0248 560.5675 10.0470 562.1731 4.7714 654.6915 0.4506 693.8284 9.7651 740.2993 2.1564 823.7478 7.6283 826.5471 5.3999 847.8823 36.8511 903.8375 0.4585 935.8882 0.2024 942.6639 0.5536 959.0858 0.0796 970.4337 0.0148 1031.1077 1.0885 1073.4597 51.9703 1090.9487 16.2297 1132.4114 1.1221 1142.8767 6.3938 1185.6656 0.7533 1185.7283 2.8853 1212.2438 25.0119 1218.6966 7.9901 1246.1124 0.5964 1294.0040 261.4823 1328.9655 11.4146 1352.1356 31.4349 1362.3960 3.5655 1400.0813 24.4023 1424.6609 2.5995 1444.7375 2.3943 1472.1124 1.2805 1500.3507 16.9550 1517.2463 0.0170 1520.6718 1.1202 1520.7543 6.0092 1532.0716 9.3729 1534.7722 37.8821 1537.2955 4.5033 1566.5576 103.3244 1633.6562 10.6243 1675.2018 49.9648 3022.2072 58.9308 3028.8711 18.4462 3041.4288 26.7458 3045.9085 33.7547 3079.3027 46.3753 3104.2858 0.0736 3110.7954 87.6832 3118.0434 25.6972 3119.8143 34.2481 3154.4971 29.7060 3174.8109 18.4384 3181.7105 17.0574 3211.9874 9.6713 3222.6860 13.6865 > 3.09887 GHz 0.53032 GHz 0.50393 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$