NIST 07031405553D 1 1.00000 -574.14514 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 6.1755 4.2682 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 3.0959 -0.8424 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1920 3.2933 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1902 1.8777 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 5.0967 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2671 2.9824 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8762 0.7140 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 1.7348 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 -0.5028 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 0.5146 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -0.6255 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 -1.9165 -0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 -2.0002 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9659 4.8899 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 3.9500 -2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 4.3388 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3474 2.6938 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 5.9695 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 4.5062 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 5.4562 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2660 3.1688 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2170 1.9377 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 3.6133 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9269 0.7618 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 2.5972 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7501 -1.3925 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 0.4074 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 3 6 1 0 11 12 1 0 12 13 2 0 4 7 1 0 7 9 2 0 9 11 1 0 11 10 2 0 10 8 1 0 4 8 2 0 1 14 1 0 1 15 1 0 3 16 1 0 3 17 1 0 5 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 6 23 1 0 7 24 1 0 8 25 1 0 9 26 1 0 10 27 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. > 2014-07-03 > 120-22-9 > B3LYP/6-31G* > 7.7115 debye > -574.145136912 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.8238 0.1663 61.9300 0.0243 97.8568 0.9811 107.8461 0.6795 124.9488 1.4583 181.8286 0.2744 205.7620 0.6545 220.2370 0.1617 232.0883 0.3937 298.6544 0.0988 317.1259 0.7734 342.3177 1.0532 376.2229 1.0852 416.6957 7.4178 444.6227 0.9334 494.9758 0.3458 516.4271 7.5488 549.3282 0.4764 612.4395 8.1480 646.1700 1.3982 726.6173 21.8434 732.6946 0.2799 800.7001 2.2350 801.8812 3.4458 818.3935 4.1535 839.5632 50.9296 854.3830 32.2318 914.3969 1.0424 938.3707 1.3223 976.5544 0.5460 996.2862 1.1044 1016.0140 4.6863 1026.5097 23.7639 1099.0765 12.9529 1110.4914 32.9413 1126.6048 18.5455 1147.8553 86.7555 1157.0062 404.1650 1197.3282 11.4141 1231.9522 35.2149 1254.1155 64.6549 1315.0974 121.7316 1329.8309 0.2598 1349.9650 23.1998 1381.6422 12.6841 1401.0550 25.1165 1413.6403 151.3366 1438.6011 12.2707 1441.7440 22.4079 1451.9675 164.8141 1488.0202 66.3188 1520.2659 4.3972 1521.9778 2.8466 1522.4803 4.2003 1528.5072 38.3091 1532.8615 36.6174 1539.3672 12.9901 1552.8573 63.3444 1577.7455 452.8002 1611.7588 22.5249 1671.8635 205.3547 3055.2771 18.4375 3055.6136 16.6051 3061.1702 42.3232 3070.0884 35.8824 3100.7312 3.3556 3103.2323 4.7743 3123.1375 36.0171 3124.2089 36.1465 3136.5878 3.3018 3138.0233 62.8935 3203.3435 4.6681 3217.2230 0.8680 3232.8520 15.5135 3235.2969 13.5735 > 1.59768 GHz 0.42143 GHz 0.34882 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$