NIST 07081505023D 1 1.00000 -738.92228 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 44 0 0 0 0 0 0 0 0999 V2000 1.0807 9.4140 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 8.3764 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 6.9433 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 6.3322 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 4.8575 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 4.2418 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 2.7658 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5519 -3.2521 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2380 -1.8553 -1.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 -3.4736 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 -1.3999 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 0.0698 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3318 -2.0886 -0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 0.6720 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 2.1496 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7258 -4.9353 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4698 -5.1752 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 10.4300 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 9.2863 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 8.5556 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 6.8699 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 6.3396 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 6.4304 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 6.9185 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 4.7605 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8795 4.2784 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 4.3409 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 4.8197 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 2.6658 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 2.1875 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6255 -3.8323 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1751 -3.5227 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1751 -2.8177 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6417 -3.1727 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8049 0.6054 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 0.1663 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 0.0899 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 0.5589 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 2.2541 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 2.7244 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8401 -5.5842 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3668 -5.2356 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7665 -6.2248 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3783 -4.5636 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8410 -4.9186 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 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. > 2015-07-08 > 109-42-2 > B3LYP/6-31G* > 1.6117 debye > -738.922281248 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.8681 0.0864 11.1852 0.0562 27.1199 0.3530 36.1516 0.3298 49.5366 0.4716 57.3472 0.2832 65.2913 0.6233 71.8363 0.0554 88.4576 0.5533 105.0228 0.6429 114.5736 0.0212 122.2034 0.5927 129.1593 0.4481 157.7636 0.2212 162.0881 0.0376 165.3271 0.2650 186.0757 0.4565 209.4727 1.7714 245.8370 0.4463 274.6595 0.9855 302.0921 2.0153 335.2667 17.9839 369.8497 0.9077 411.5597 2.4005 428.6608 1.6762 469.7073 1.9517 477.1624 2.8292 534.9432 0.1324 591.2293 4.5689 655.7561 8.8300 700.8821 5.2812 737.6523 6.2438 741.2530 0.2362 751.4254 3.7165 759.9032 2.0962 802.1750 1.5330 811.4398 0.4833 866.9413 1.9589 898.0201 7.5606 917.8499 3.4327 936.1088 19.5737 936.7363 17.2203 944.0600 1.3162 971.2784 3.6422 989.0130 7.2272 1008.5964 12.3346 1010.6674 0.7382 1022.2765 0.7280 1038.4747 10.2172 1039.6561 5.4573 1050.9743 9.4517 1061.9610 2.5931 1069.7774 2.1728 1071.6896 5.2575 1074.0472 3.3445 1082.9462 8.0115 1120.6338 7.7185 1143.6793 23.5594 1146.5700 0.4703 1197.6352 329.7699 1209.8963 2.7943 1214.4369 83.9367 1242.2969 18.9496 1249.5518 8.7464 1279.9508 1.1438 1283.7634 26.0454 1287.1023 35.4907 1311.4136 1.8958 1317.9836 2.5551 1324.6083 31.0678 1333.8084 5.7323 1336.8656 0.3029 1343.4152 4.9022 1344.7143 2.3932 1349.4696 0.1005 1350.8827 3.1215 1351.5261 2.6910 1366.6004 38.3839 1396.1412 18.9830 1406.5623 6.4021 1417.7457 18.5967 1425.8892 3.4514 1429.4182 11.7373 1441.6890 4.4482 1447.6799 3.4540 1475.2750 0.7140 1491.2729 11.6685 1509.0235 1.4659 1512.8235 0.2839 1514.3470 10.3124 1515.2869 0.7508 1517.1470 0.5699 1518.9941 0.0538 1525.8518 2.1233 1528.6277 0.8467 1530.3422 6.0371 1535.6773 0.4388 1541.6443 4.2278 1543.2494 4.4645 1733.0358 10.5412 1818.8815 167.6014 3008.6960 9.1140 3010.8947 11.9483 3013.2700 0.3198 3014.4724 0.8837 3022.2350 9.1105 3026.6121 22.1148 3028.3049 123.4565 3032.8818 4.0779 3036.6622 6.1337 3041.7159 4.2256 3043.4218 12.3278 3046.9609 8.9091 3047.0630 33.4935 3054.2268 34.2621 3056.4129 15.1927 3056.7883 15.2753 3067.4485 14.9988 3072.0469 0.5645 3079.9733 127.2125 3082.1141 33.8657 3092.3377 14.9199 3097.9929 69.3111 3111.5577 51.7532 3115.8114 43.8546 3134.2587 30.5988 3138.6149 30.1632 3154.6246 7.8273 3232.6070 24.0713 > 2.02670 GHz 0.07009 GHz 0.06921 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$