NIST 08031215023D 1 1.00000 -609.85560 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 25 0 0 0 0 0 0 0 0999 V2000 -5.8428 -0.5372 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 0.4535 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1803 -1.5425 -0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1976 -0.6841 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 0.4365 0.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 1.4041 1.2601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 1.4659 1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 2.5083 2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 0.5156 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 2.5967 2.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.6203 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 1.6551 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 -2.3245 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3755 -1.8478 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6891 1.2292 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9679 -0.0377 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 2.1198 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 3.2463 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -0.2854 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 3.4093 2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.1204 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 1.7264 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 -3.1684 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3083 -2.2707 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 2 0 5 6 1 0 6 7 1 0 1 4 2 0 4 14 1 0 14 13 2 0 13 3 1 0 1 3 1 0 7 8 1 0 8 10 2 0 10 12 1 0 12 11 2 0 11 9 1 0 7 9 2 0 2 15 1 0 4 16 1 0 6 17 1 0 8 18 1 0 9 19 1 0 10 20 1 0 11 21 1 0 12 22 1 0 13 23 1 0 14 24 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 > 2216-75-3 > B3LYP/6-31G* > 2.3066 debye > -609.855595325 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.5694 2.5406 44.3424 0.0889 58.0765 0.1612 117.1953 0.8469 180.6291 4.4220 212.9997 20.9229 236.1518 8.4670 278.2086 2.2598 355.5008 6.2692 393.7611 12.2910 418.6211 0.2725 449.9468 47.2958 520.5606 21.0980 533.5201 4.2964 605.3593 6.6231 632.2976 2.8567 649.4338 19.5903 684.9306 1.1431 705.0593 17.4082 741.3960 40.7885 762.8022 45.2292 783.5591 5.4059 798.2178 18.9718 834.5022 0.0530 863.1774 0.0382 893.3575 7.5625 896.0502 0.4773 900.3028 14.2382 916.9381 12.7468 955.4310 0.0874 961.5856 25.9530 985.4245 0.7103 1011.1019 3.7492 1048.0345 25.9624 1054.5301 1.1449 1109.4378 15.1752 1116.9614 3.8075 1183.5308 184.7701 1190.4498 3.7542 1196.3295 6.9834 1206.4602 10.9814 1257.6598 1.8775 1302.1996 248.5036 1314.9804 85.3167 1339.4000 18.4014 1371.3455 8.2543 1387.0900 41.6413 1442.3754 1.7782 1491.4799 4.7528 1527.0095 25.7773 1546.2698 103.6157 1578.6577 172.9545 1621.3569 65.3074 1650.2640 21.5327 1665.4488 275.7782 1687.5528 45.6981 3061.2595 43.8753 3168.1484 15.7884 3185.4378 1.1235 3193.9167 32.0659 3210.9893 34.9381 3240.0066 1.3664 3263.3174 8.0270 3275.2628 2.7604 3304.0090 0.8163 3480.8869 0.3392 > 2.70408 GHz 0.25738 GHz 0.23501 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$