NIST 07221413363D 1 1.00000 -1154.62192 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 -0.6087 0.7493 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 0.9044 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 1.9767 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 2.9028 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 2.7650 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.6934 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -0.5823 -1.7440 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 1.5584 0.1878 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 -1.6200 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -1.9818 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -2.9319 1.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 -3.1613 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -2.4146 0.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -1.4722 -0.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -2.4620 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -2.1045 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.4189 -0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.1745 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 2.0883 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5556 3.7466 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 3.4949 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 2.3807 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 0.9598 -0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -3.8527 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 -3.2617 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 -1.5100 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -2.6698 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 18 1 0 0 0 0 3 2 2 0 0 0 0 3 19 1 0 0 0 0 4 3 1 0 0 0 0 4 20 1 0 0 0 0 5 4 2 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 5 1 0 0 0 0 7 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 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. > 2014-07-22 > 53900-32-6 > B3LYP/6-31G* > 6.5085 debye > -1154.62192343 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.5691 1.2507 51.1718 0.5804 61.3444 1.6392 89.1908 3.6008 118.2947 3.4146 131.7118 1.3612 157.9821 2.0178 166.4854 0.2106 228.1740 0.5462 243.1929 2.4628 268.2999 0.4799 275.3026 2.2149 286.4266 2.3358 379.5970 1.2863 388.9270 1.2992 406.5564 2.1032 427.5509 101.3842 457.1406 3.3938 486.3488 8.3308 520.8092 2.5702 557.7935 1.0544 566.4208 4.2608 582.5240 14.1181 615.9937 207.0170 665.0895 10.8306 675.8359 8.5269 685.5222 3.2465 732.9950 2.8933 735.7559 4.1510 760.9527 48.9982 781.3271 5.0318 828.1688 8.5803 842.4366 69.6311 851.5624 2.7487 857.8812 2.7693 940.3414 1.4971 973.1345 0.0367 1018.4902 16.0729 1040.3366 8.0852 1075.3692 0.3632 1084.1739 1.6762 1090.6294 3.3868 1138.2494 5.0069 1162.4237 0.7318 1173.0872 4.9743 1196.7679 7.0485 1255.1204 17.7714 1298.5829 7.3660 1333.3278 75.6686 1351.6064 75.6949 1357.0293 31.1363 1370.0403 23.2859 1396.3303 103.3610 1427.2500 42.6402 1474.2182 14.8563 1493.8208 6.9597 1501.3446 39.0244 1506.0846 14.4489 1532.1651 75.8433 1542.5747 13.2555 1553.3180 49.1969 1614.6446 13.6197 1631.7690 313.2547 1653.2325 15.1663 1707.3973 124.2006 3082.8838 16.3193 3158.8195 3.9273 3172.4114 7.3934 3176.5346 8.9663 3191.6450 0.9757 3198.1165 23.5288 3216.0735 21.9794 3267.5073 0.9285 3501.8807 180.6553 3654.1370 48.1250 > 0.75438 GHz 0.32027 GHz 0.26328 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$