NIST 07101505563D 1 1.00000 -544.75243 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 33 0 0 0 0 0 0 0 0999 V2000 103.8609 10.2620 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 102.5941 9.3976 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 102.8819 7.8966 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 103.5619 11.7496 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 101.6173 7.0289 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 104.7852 12.4689 0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 101.9005 5.5274 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 104.6278 13.8765 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 100.6351 4.6604 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 106.0037 14.4837 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 100.9252 3.1622 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 106.5148 14.1235 -1.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 104.5376 9.9656 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 104.4071 10.0994 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 101.9189 9.7117 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 102.0480 9.5761 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 103.5552 7.5808 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 103.4297 7.7174 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 102.9001 12.0880 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 103.0366 11.9521 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 100.9445 7.3467 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 101.0695 7.2101 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 102.5727 5.2082 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 102.4481 5.3448 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 103.9257 14.2367 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 104.2302 14.1586 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 99.9640 4.9785 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 100.0881 4.8434 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 105.9397 15.5767 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 106.6785 14.1630 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 100.0019 2.5720 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 101.5665 2.8062 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 101.4395 2.9422 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 106.3967 13.1604 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 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. > 2015-07-10 > 10020-43-6 > B3LYP/6-31G* > 2.5315 debye > -544.752426226 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.1302 0.3549 42.9024 0.2120 45.9370 0.3460 64.4728 0.4480 87.0913 0.1233 100.5935 0.6823 119.0783 0.0425 131.6242 0.3320 154.0353 1.7011 163.9095 0.3871 180.3039 3.0190 212.5909 5.6720 222.5880 0.8842 247.0716 0.0012 301.1854 1.0391 370.4284 3.1286 402.7043 14.0597 456.9552 74.4436 468.0067 54.6093 511.7872 3.8436 567.0540 7.1970 739.1218 4.7985 745.8104 0.0864 769.8837 0.9672 816.6228 0.2495 874.7352 15.3555 887.1228 0.9040 905.2347 1.1893 916.6901 12.0657 970.5278 0.9221 1004.0969 0.6970 1021.3504 6.9089 1043.6543 5.0930 1047.7504 0.1180 1062.7534 5.1543 1073.7022 1.1589 1075.8711 2.7282 1087.9900 73.2675 1102.6219 37.0995 1145.2127 2.0944 1155.8547 14.9701 1160.3258 221.4317 1209.4042 1.2969 1235.2396 0.2203 1245.2385 13.1570 1260.2468 7.3275 1272.1830 4.8046 1279.9768 11.3851 1306.7583 1.2973 1314.3163 0.5847 1332.7284 0.0340 1343.0225 0.1768 1351.2979 0.0347 1355.4555 0.5260 1356.0370 6.4388 1395.4692 21.4948 1401.4975 1.7161 1410.5399 46.3283 1427.0871 2.2036 1429.1161 0.4563 1440.8479 0.9069 1454.8847 53.3039 1468.7047 14.6283 1514.4957 0.1802 1514.9193 0.0184 1518.7814 0.2238 1523.3261 0.0619 1529.1396 5.7154 1529.6493 6.2878 1531.2587 0.2298 1534.8016 4.7899 1539.9834 3.2745 1544.9021 3.2924 1560.9640 1.1329 2972.2686 22.3947 2988.6112 70.1718 2998.5823 19.6338 3001.3791 55.2279 3011.5164 1.5182 3013.7827 1.6095 3016.5683 0.7150 3023.7188 11.8238 3028.0521 93.6274 3029.5129 112.5526 3032.8150 1.1323 3037.6476 1.2495 3041.5826 38.4645 3044.2995 58.3691 3046.7354 1.9183 3061.1291 0.3492 3073.6269 75.0582 3089.4637 102.6511 3103.2290 44.4656 3106.2428 70.8286 3110.8700 44.6005 3720.0826 30.0497 > 4.50382 GHz 0.16457 GHz 0.16141 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$