NIST 06101516093D 1 1.00000 -1121.18297 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 52 52 0 0 0 0 0 0 0 1 V2000 4.9000 0.9274 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -0.2110 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 2.1500 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -0.1415 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 2.1875 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 3.4287 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.0646 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 3.3481 -0.3387 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3729 -9.4395 -3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2584 -8.4335 -2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 3.5558 -1.5697 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 4.2881 0.4708 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5204 -7.0414 -3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4103 -6.0276 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 2.6237 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9281 1.7199 -2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6354 4.7055 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9513 1.1024 -3.9608 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7515 1.5708 -1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6752 -4.6340 -3.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5661 -3.6204 -3.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0403 0.1718 -4.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7290 -1.2135 -3.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8400 -2.2232 -3.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9830 0.8813 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 -1.1484 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -1.0252 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 1.1507 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1552 -10.4221 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5007 -9.5741 -4.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3342 -9.1016 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1312 -8.3473 -1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3033 -8.8166 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6464 -7.1274 -4.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4773 -6.6594 -3.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 -5.9449 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4539 -6.4088 -3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8174 1.9796 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5894 3.1662 -3.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 5.3215 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6712 4.3722 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 5.2959 -2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8005 -4.7147 -4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6318 -4.2538 -3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4362 -3.5445 -2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6100 -3.9941 -3.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 0.1523 -5.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9511 0.5808 -3.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5992 -1.1364 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -1.5592 -4.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9688 -2.2955 -5.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 -1.8512 -3.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 5 8 1 0 6 11 1 0 6 12 2 0 9 10 1 0 10 13 1 0 11 15 1 0 11 17 1 0 13 14 1 0 14 20 1 0 15 16 1 0 16 18 1 0 16 19 2 0 18 22 1 0 20 21 1 0 21 24 1 0 22 23 1 0 23 24 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 5 3 1 0 1 3 2 0 1 25 1 0 2 26 1 0 4 27 1 0 7 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 17 40 1 0 17 41 1 0 17 42 1 0 20 43 1 0 20 44 1 0 21 45 1 0 21 46 1 0 22 47 1 0 22 48 1 0 23 49 1 0 23 50 1 0 24 51 1 0 24 52 1 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. > 2015-06-10 > U321247 > B3LYP/6-31G* > 5.7350 debye > -1121.18297227 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.2020 0.2267 16.3945 0.8705 28.4997 0.2162 32.6505 0.0967 37.2670 0.7789 42.5628 0.3335 55.2732 0.6262 61.0201 1.0497 71.8559 1.0301 85.1436 0.4426 99.0487 1.4229 104.6603 1.3442 125.5007 0.9880 129.7460 0.1174 141.2192 0.8111 149.7498 1.8619 157.6269 0.5049 166.7420 0.0407 174.7792 0.7437 185.3981 2.0714 213.6576 1.0298 250.3730 0.0057 257.4492 1.5194 261.2279 3.4868 285.3138 0.1162 300.6039 4.4471 343.2195 11.3012 369.6035 5.0412 374.7674 0.7766 389.1710 12.2663 414.6890 3.3885 444.3389 6.2514 463.5956 3.8078 484.6416 0.5127 508.5182 3.1748 526.7795 4.0060 545.1510 3.0526 577.0827 4.7989 595.6485 0.6810 658.5905 13.0016 697.3573 16.5066 727.7469 0.4140 739.3011 5.0539 742.9688 0.3136 756.1197 12.4180 757.9501 9.9609 772.4112 20.9820 783.9008 33.5584 787.7214 2.3706 837.4294 0.4643 840.5325 19.3982 880.3747 1.0638 892.9119 0.7141 905.4697 1.5968 924.3176 2.7642 941.3678 1.5058 960.6339 11.9315 979.1452 32.5708 987.0293 3.4783 990.4932 0.3311 1000.4560 13.6531 1014.9816 6.1616 1021.3573 19.4580 1046.6375 16.3516 1053.9171 0.5117 1062.0583 6.8594 1063.0067 1.6284 1072.0471 0.4282 1072.7321 0.3582 1091.6000 146.4192 1095.2446 3.4302 1139.5909 19.8949 1151.3258 5.6710 1163.9817 12.1081 1187.4168 11.4538 1197.7374 2.5571 1211.8976 50.9743 1227.7535 336.8254 1238.9957 132.5123 1248.7885 10.3655 1268.7752 91.9084 1275.4075 17.4503 1286.6290 38.9067 1294.0091 7.8055 1304.4772 12.9754 1312.2633 15.6922 1313.5857 59.1095 1338.5073 0.4493 1339.8768 2.8697 1343.1553 2.9787 1348.8314 1.0596 1351.1500 0.0724 1356.8053 0.1377 1358.5501 2.4083 1381.2128 1.8122 1403.4854 36.7889 1414.6075 4.7167 1428.4576 1.1884 1429.0805 1.1127 1441.9396 6.2405 1442.4690 84.4405 1444.0622 26.0676 1461.1152 63.3653 1486.3670 38.8113 1495.7324 33.3840 1513.2686 1.5495 1514.3992 0.0086 1515.8926 4.6274 1518.7726 1.3932 1520.1491 0.6274 1527.0349 0.4103 1530.0100 5.8622 1532.0023 5.4999 1534.7584 1.5304 1537.0749 40.5388 1541.3506 0.0271 1543.9120 43.8808 1545.6067 5.6790 1637.7774 14.6983 1666.9873 24.5464 1761.2138 333.1565 1823.1951 175.6571 3011.1328 0.5120 3011.9280 0.5389 3016.0168 2.5458 3017.9941 0.1804 3025.2319 7.8379 3029.5323 144.5467 3032.1385 3.4832 3036.1296 0.2741 3041.8097 44.1774 3042.3568 0.5869 3043.9957 47.8559 3048.9725 23.1647 3053.9041 6.0015 3059.4842 31.3964 3065.7627 0.9130 3076.0540 133.7357 3089.1349 32.2336 3095.9040 43.8680 3102.7251 23.2967 3106.3752 69.2881 3111.3573 43.8061 3127.9437 3.4853 3145.7398 23.7782 3193.3961 2.7960 3193.6144 0.6816 3205.2749 8.0979 3215.3273 11.6277 3225.0249 6.5073 > 0.38309 GHz 0.06425 GHz 0.05752 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$