NIST 07061518383D 1 1.00000 -664.97001 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 20 0 0 1 0 0 0 0 0999 V2000 0.9470 0.4221 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 1.4786 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.0854 2.1424 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 -0.4366 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -0.4546 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -1.3842 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -1.0350 2.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 -2.6773 1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -0.7365 3.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 -1.9415 3.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 -0.0450 4.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -0.1193 -1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 1.0505 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -1.4644 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 -0.7877 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 0.5503 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -3.2149 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 0.9602 4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -0.6636 4.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 0.0284 5.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 0.4989 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 1 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 6 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 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. > 2015-07-06 > 997-55-7 > B3LYP/6-31G* > 2.8313 debye > -664.970007884 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.8945 3.2759 55.8738 0.5725 68.2528 1.0549 75.2832 5.4835 78.9251 2.5859 98.4935 4.2527 126.8452 3.2073 166.6314 9.4770 193.5115 0.4558 305.0314 3.4858 353.6039 0.3961 393.8966 0.8113 429.2251 4.4448 478.9755 77.7799 517.4317 59.5427 547.1349 18.9513 589.4567 60.0296 616.3382 71.6203 620.1369 60.5606 638.8769 34.7921 653.7047 18.7684 732.8177 36.2488 756.2458 56.2824 877.5124 8.3644 903.9197 7.4476 941.7622 15.4635 1006.5076 7.2740 1028.1764 7.0024 1037.5672 23.6785 1069.3851 8.9155 1139.3463 51.0876 1177.2049 277.0304 1204.6784 81.3993 1256.3160 31.4763 1267.6504 44.4593 1286.2389 63.0258 1341.6110 10.3883 1379.4328 2.7021 1394.8572 88.2355 1413.2667 92.8806 1427.7019 74.2153 1499.0152 39.1386 1501.9639 3.6679 1515.8907 12.3456 1551.0775 236.3532 1780.0351 250.4422 1840.8669 208.3151 1854.9285 278.5763 3066.0912 5.9908 3090.7884 8.3828 3098.4563 4.1908 3134.4339 12.1094 3151.2765 5.8213 3157.2712 9.0829 3613.3815 53.3732 3684.4074 67.2007 3695.6341 57.4805 > 1.03774 GHz 0.77730 GHz 0.52240 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$