NIST 07071512073D 1 1.00000 -444.84373 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 6.6117 3.9464 -1.9629 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1645 3.0298 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 1.8497 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3440 5.2043 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 3.3405 -3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 0.5519 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 2.0409 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 -0.5254 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0633 0.9651 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -0.3388 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 -1.4968 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3102 3.6105 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1678 2.6572 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8631 5.8881 -2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 5.6725 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4028 5.0878 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 4.0311 -3.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 2.4198 -3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5401 3.0932 -3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8258 0.3771 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 3.0426 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 -1.5267 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 1.1370 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -2.4582 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -1.4932 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -1.4541 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 7 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 9 2 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 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 > 4052-88-4 > B3LYP/6-31G* > 0.3349 debye > -444.843730615 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.9936 0.2719 42.2543 0.2156 73.3371 0.5868 98.8816 0.9137 173.3585 0.6178 255.8662 0.5917 266.2312 0.6211 295.4848 0.4028 323.6742 0.4195 334.1735 0.7513 370.4474 6.9234 386.7445 0.0339 421.5244 0.3388 457.8607 1.1641 501.4824 8.1096 569.8443 1.2789 656.9567 0.2182 719.4075 0.5275 770.9408 1.8297 818.0284 21.2376 857.6463 5.9903 861.6154 0.5785 871.2651 21.9610 956.6705 1.7030 974.2276 3.0548 1002.6224 2.4284 1024.4282 4.0292 1041.9691 14.6271 1061.0458 46.0331 1075.4588 10.5832 1075.6041 7.6982 1135.4097 6.8588 1147.2674 5.6954 1186.5799 8.6272 1212.6184 3.8730 1217.8633 6.8249 1232.7318 0.4793 1242.2758 1.4041 1304.5713 21.2382 1315.7049 5.7419 1349.8586 1.4869 1361.2596 7.3088 1416.2632 46.1405 1443.1292 0.0534 1459.2374 6.2989 1466.4813 3.9562 1496.4310 0.6797 1512.1441 11.2030 1516.8419 8.6352 1517.2408 0.8801 1524.6684 11.1697 1530.2956 5.2149 1532.4830 7.6651 1542.5644 3.9186 1564.2276 17.0982 1632.7230 0.3370 1675.8644 1.0624 2916.1753 37.5216 2928.7886 43.2062 2940.3448 188.1037 3039.8116 36.7466 3040.3528 27.0657 3074.5964 39.3178 3085.8575 33.8836 3093.6167 22.5075 3119.1309 34.7513 3122.1100 18.0129 3138.9594 27.2864 3168.9439 14.9410 3172.6032 19.5235 3186.7655 27.1105 3206.1484 8.3337 > 3.09711 GHz 0.52339 GHz 0.49983 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$