NIST 07071506173D 1 1.00000 -543.56004 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 32 0 0 1 0 0 0 0 0999 V2000 -3.6821 1.4251 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 2.1844 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 0.1133 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 2.4816 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 1.1733 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1241 3.2025 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 0.4289 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -0.7235 -2.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 -0.7067 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 -2.0063 -0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -0.9396 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -0.1092 -1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 1.2145 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 2.0769 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 1.5851 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 3.1183 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 -0.5356 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 3.1458 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6958 0.5026 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6201 1.3625 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9334 4.1453 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7562 2.5805 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7004 3.4331 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 1.1011 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 -1.4263 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 -2.5165 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 -0.0258 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 -1.3297 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 -1.6780 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 0.9094 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -0.7136 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -0.0871 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 1 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 6 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 7 24 1 6 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 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. > 2015-07-07 > 3564-98-5 > B3LYP/6-31G* > 3.4023 debye > -543.560037445 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.6779 2.5464 76.1635 0.3863 149.6489 1.3111 197.8492 0.8775 211.1537 1.0205 232.6996 0.1223 252.3800 0.1864 257.8087 0.3643 286.9465 0.2691 293.6268 3.0713 303.4463 3.2934 317.8983 18.5575 344.4767 24.1444 392.1699 2.7757 400.3549 5.8963 422.6203 0.4334 450.4423 3.2155 465.9919 15.0128 481.4181 7.3417 506.4687 2.6492 528.9430 33.8001 565.0854 76.4260 590.2884 4.1304 767.1049 0.6356 796.1060 1.7297 854.4547 2.4773 881.2198 23.9970 921.8618 11.7158 932.1035 0.2249 940.8803 0.4888 952.4702 2.8004 986.9845 2.6462 993.4992 6.6810 1018.2468 2.6603 1035.5948 3.6548 1055.4713 8.0106 1079.1433 11.3374 1092.0468 23.8803 1124.1919 35.7881 1128.8414 4.5014 1146.7608 4.4602 1176.6390 70.3710 1185.4294 4.4630 1203.0776 8.1757 1233.4370 39.7273 1271.2014 2.2701 1289.3493 1.5147 1312.6438 0.6866 1331.6282 2.1595 1353.4452 3.0831 1361.5094 0.6917 1372.2246 31.0814 1381.5087 18.9566 1391.9661 1.4612 1403.3717 17.3767 1410.0620 13.3786 1422.9329 6.0460 1430.5993 12.7067 1440.1984 0.6708 1446.7008 15.7908 1496.7849 85.1991 1510.9214 1.4081 1514.2955 6.5433 1514.9854 1.5206 1523.6018 6.7205 1526.4106 7.5078 1529.1744 5.7943 1531.6324 1.3107 1532.6541 6.5539 1541.3773 8.9578 2940.7561 43.5668 2994.4051 16.0778 3016.0762 6.2770 3018.0353 15.9365 3029.0646 13.7031 3033.1185 32.5606 3039.2351 76.0475 3042.4278 13.7701 3048.9648 33.6347 3064.7067 50.0874 3079.4184 28.9168 3095.7472 29.7373 3101.7376 53.9234 3106.7979 35.4379 3108.4053 23.8623 3113.4520 49.8583 3135.5240 19.1582 3143.9615 17.0356 3633.1713 244.6637 3729.6206 6.9169 > 1.60814 GHz 0.59330 GHz 0.49265 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$