NIST 08031215113D 1 1.00000 -367.62701 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 0.0365 20.9630 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 21.0275 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 22.4986 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 20.4120 1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 20.2958 -1.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 20.0927 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 19.4928 -2.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 19.2313 -2.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 19.9250 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 21.3861 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 21.5180 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 22.6090 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 22.9265 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 23.0849 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 20.4496 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 19.3620 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 20.9499 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 19.3828 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 21.0666 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 19.4445 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 18.5207 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 20.1514 -3.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7499 20.0863 -2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 1 9 1 0 1 10 1 0 1 11 1 0 3 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 7 22 1 0 8 23 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 > 4620-70-6 > B3LYP/6-31G* > 1.5379 debye > -367.627009951 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.5190 3.2748 73.0579 1.2255 124.0481 2.4391 165.7057 3.2603 228.6106 0.7213 260.7378 0.5858 273.9780 0.5732 293.8131 12.6492 307.2672 18.0310 328.2564 94.6467 343.5642 0.9375 390.6193 15.4071 449.2497 5.1998 486.7948 0.9770 522.5550 13.3347 749.5023 17.5117 781.4407 55.8768 821.8614 3.8921 915.5186 1.0039 925.8514 1.6338 945.2494 0.0060 967.7063 0.0552 1032.9173 10.6544 1052.7168 2.6472 1070.6123 60.9721 1087.2755 73.9688 1109.5801 3.1146 1129.9543 12.2088 1191.9928 39.5374 1248.1511 44.2245 1267.9477 36.8757 1298.8194 6.0586 1328.8507 1.1177 1346.1083 2.3310 1408.2160 20.9118 1422.8512 5.8876 1424.3659 9.7174 1442.9876 32.9950 1451.7761 3.6500 1505.9519 6.4953 1512.5144 8.2716 1514.6704 2.2395 1517.4470 0.2629 1533.0908 5.0456 1534.0526 0.3372 1545.4133 3.6708 1548.1176 8.9264 1553.3153 5.8914 2974.0860 46.4656 3023.0342 60.8438 3037.2048 23.6013 3042.0720 31.6961 3052.1902 3.8438 3060.2310 14.3449 3089.8532 62.8266 3100.7662 4.4592 3107.8444 57.9582 3111.9213 4.3808 3118.3314 70.2217 3126.3709 6.0970 3132.6923 52.1235 3463.9401 2.4995 3741.8655 9.6459 > 3.92463 GHz 0.88276 GHz 0.87097 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$