NIST 07011522333D 1 1.00000 -394.32385 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 2.0310 2.0316 2.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 2.1196 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 2.6321 2.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 0.7275 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 3.0710 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 1.3311 4.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 3.4358 3.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 1.2305 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 3.0503 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9347 3.4213 3.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 1.8491 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 3.4926 3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -0.0331 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 0.3827 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 0.7611 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 2.9914 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 4.1196 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 2.8270 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 1.1759 4.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 0.3471 4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 1.9270 4.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 3.9270 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 3.3507 3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 4.1007 3.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 1.2923 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 1.6179 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 0.1696 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7058 3.9080 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 2.2417 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1642 2.5725 4.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8692 3.7323 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 4.2483 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 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. > 2015-07-01 > 13475-81-5 > B3LYP/6-31G* > 0.0443 debye > -394.323847877 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 75.1465 0.0063 92.5152 0.0133 121.4601 0.0036 151.9591 0.0280 226.6301 0.0587 249.0837 0.0081 254.6901 0.0163 264.0024 0.0446 284.1120 0.1417 289.5008 0.0201 310.4887 0.0259 317.2554 0.0075 324.4938 0.0583 356.9290 0.0251 374.1649 0.0651 383.4669 0.0541 389.8273 0.0117 408.9940 0.0042 470.0765 0.0249 480.1326 0.1407 530.3048 0.1021 679.0224 0.4725 753.9864 2.4335 794.5821 1.2310 866.4727 0.5767 880.1117 0.1379 928.2180 2.9992 939.3928 0.3528 942.8659 1.5039 953.3357 0.5117 970.1044 0.6390 971.8691 0.0433 1026.2314 0.1759 1037.4539 0.0849 1053.6159 0.0519 1058.4567 0.2039 1092.3602 0.0407 1115.5298 0.0342 1195.7153 25.0885 1212.3527 4.9005 1218.0175 7.0706 1264.9783 1.0320 1268.5477 2.9004 1277.7463 1.2886 1310.3543 0.4579 1342.4579 0.4217 1366.0811 0.6567 1413.7770 1.8869 1425.6955 2.3050 1430.5883 2.5789 1435.6626 10.0443 1440.3048 0.4892 1447.7067 16.0808 1466.9612 3.2566 1506.3595 0.1008 1515.1921 0.6705 1515.9874 0.1194 1520.7624 0.4414 1523.3567 0.9223 1525.0541 1.1843 1529.9065 6.3399 1533.5033 0.2950 1537.1103 3.9439 1541.3581 2.0597 1545.5487 11.3170 1548.2577 3.8503 1552.4272 5.5983 1556.6285 2.5389 3028.8053 6.7579 3039.4573 17.9634 3042.0128 37.3752 3045.5655 16.8522 3047.4148 28.1786 3053.1909 35.0508 3054.2107 29.9328 3061.2971 3.3014 3062.9718 6.4816 3080.9699 19.6695 3103.6433 1.5472 3104.6241 1.5002 3107.1606 65.3941 3109.8145 44.9837 3112.9199 114.1951 3115.3109 2.7522 3119.0915 25.0265 3120.2294 50.6524 3124.9588 58.6682 3126.9231 17.6683 3127.2278 77.2331 3128.7217 18.3522 > 1.91109 GHz 0.77874 GHz 0.73626 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$