NIST 07071513353D 1 1.00000 -578.28949 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 27 0 0 0 0 0 0 0 0999 V2000 1.5267 29.3944 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 28.3887 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7568 26.9407 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 28.7227 0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 22.0126 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 21.7410 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 22.3663 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 22.1798 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 23.8075 -0.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 24.5633 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 26.0339 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 24.1198 0.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 29.0427 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 29.5209 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 30.3580 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 26.9064 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 26.5711 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 21.6414 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 21.5208 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6412 23.0869 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 20.6567 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 22.1276 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 22.0254 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 21.9892 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3879 21.6428 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 23.2514 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 26.2452 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 26.2319 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 27 1 0 0 0 0 11 28 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. > 2015-07-07 > 3757-32-2 > B3LYP/6-31G* > 1.5169 debye > -578.289490503 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.5000 3.6018 28.8980 3.2097 31.3077 0.4506 56.8657 0.6592 74.3325 0.4557 87.2831 0.9118 108.1855 0.4667 129.5709 6.9976 221.0822 0.8430 226.7285 3.1546 243.8466 2.1424 250.7522 4.5595 288.8077 4.8137 327.1724 2.5805 379.5278 1.1809 408.7671 13.5632 457.9445 1.2930 478.7180 4.8658 568.3665 16.3344 598.8913 6.6792 612.0934 2.7776 693.5818 2.8735 769.3578 7.0645 799.6287 1.3301 832.2106 5.6888 902.6953 2.6148 935.8291 2.6272 941.5256 9.4144 947.0384 27.6176 972.0095 1.6281 978.4514 2.8317 985.9262 4.1025 1017.9780 33.1028 1087.7670 1.7528 1099.3487 10.8135 1135.0429 4.1718 1180.2327 234.3078 1188.3205 26.7556 1194.3440 24.8115 1217.2012 57.7703 1224.5452 99.1578 1294.9604 101.8224 1310.0032 25.2791 1353.2462 149.0775 1371.2611 5.5948 1382.0637 6.1899 1408.6576 31.4278 1415.8984 25.3017 1430.9049 11.2962 1431.9765 6.7324 1456.1483 8.4808 1485.9508 2.9915 1492.6163 24.6302 1496.0178 18.7549 1505.3361 9.8749 1516.8207 0.9090 1520.6053 1.0160 1527.0206 1.1989 1540.3292 16.7006 1543.0609 7.0395 1811.8509 240.3966 1817.8748 70.5057 3014.7272 24.0749 3044.8039 3.3020 3046.6206 30.5127 3052.1072 17.2475 3052.1573 8.9769 3071.2578 13.4285 3075.3610 6.7156 3078.5262 38.5380 3108.0954 8.2644 3111.3388 31.7097 3114.9840 13.9772 3115.8182 14.8609 3121.7980 27.7022 3124.5911 52.8140 3147.5349 9.8442 3166.4845 10.5116 > 2.16565 GHz 0.33201 GHz 0.31619 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$