NIST 07081515583D 1 1.00000 -700.39148 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 43 0 0 0 0 0 0 0 0999 V2000 1.3329 -1.2560 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 -0.5530 1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 0.8055 2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 1.4765 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 0.8034 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 1.4757 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 0.8248 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -0.5405 -1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6113 -1.2177 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.5802 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.7153 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -3.0474 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -2.5750 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -3.3336 -2.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -2.3713 -3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -4.5314 -3.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 -2.3515 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -4.5699 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -1.0644 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 1.3112 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 2.5224 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 2.5230 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 1.3509 -1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 -1.0610 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -2.2637 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -3.2599 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -3.1674 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 -2.5767 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 -1.5202 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -3.7152 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 -1.9479 -4.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -1.5386 -3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -2.8901 -4.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 -4.1919 -4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -5.0308 -4.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -5.2810 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -2.6004 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -1.2620 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -2.6776 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -4.8516 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 -4.8924 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -5.1380 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 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 > 500030-16-0 > B3LYP/6-31G* > 0.1753 debye > -700.391483443 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.2197 0.0068 58.4919 0.0404 71.7281 0.0480 96.7395 0.0210 111.3341 0.0597 163.8367 0.0692 183.8427 0.8122 196.4879 0.0977 213.5220 0.0464 224.3094 1.0592 255.4560 0.1524 267.0649 0.6148 280.1394 0.4277 296.7912 0.2658 317.2299 0.0387 332.6759 0.0530 344.5699 0.3259 372.7128 0.7145 413.4807 2.0598 420.8027 0.1744 439.3393 0.0765 443.4808 1.6156 462.8186 3.6794 486.0277 0.8983 503.1453 1.3735 517.8420 0.6359 521.6430 0.4710 563.7087 2.1218 617.7393 2.4949 659.3027 1.3113 736.3800 1.5524 744.8756 2.7835 759.5397 0.8694 799.8059 39.5726 804.4650 0.7416 817.5394 40.9461 835.1660 0.1407 866.1836 0.6600 877.4443 1.8816 882.9859 0.9541 893.9591 0.5167 912.7369 0.3801 928.7953 0.5158 939.4014 1.6672 955.9196 1.6534 958.6295 1.0641 970.7607 0.4190 976.8936 1.6807 982.0137 0.3952 989.9402 0.0755 1003.7649 2.9089 1041.6361 0.0105 1045.2156 2.3621 1063.2507 2.1707 1105.9991 0.8119 1119.4083 2.4581 1130.7461 0.4497 1173.9344 2.2093 1179.0597 0.4817 1197.4146 0.1109 1200.6813 1.1704 1202.6291 4.0267 1214.3094 10.1138 1238.7385 9.2581 1248.5018 3.4377 1269.0881 0.2348 1291.3226 2.5645 1304.5235 6.7558 1321.1294 8.2796 1338.9701 1.3952 1368.9113 0.5426 1387.2107 0.3387 1398.8863 1.8437 1405.0317 0.2498 1412.8074 2.9600 1426.8311 3.6225 1430.9942 2.7751 1437.8975 8.4485 1449.5888 5.6467 1452.1665 6.9330 1490.2003 1.6759 1508.6010 1.1787 1510.1989 1.7884 1516.7973 1.5437 1521.4473 4.9359 1524.3879 1.7290 1525.3647 1.4102 1528.8201 3.0730 1534.6832 1.5145 1536.9318 6.9082 1546.0162 18.5003 1547.7042 2.4152 1567.7978 5.7616 1632.1482 1.9024 1655.2389 5.7060 1679.4108 0.3012 3012.9520 7.3518 3023.1179 31.4026 3037.1476 12.9106 3037.9691 16.9874 3039.4466 20.0558 3044.3157 70.5587 3047.3156 41.6262 3065.2901 26.4224 3092.6068 5.8879 3094.0892 0.4145 3098.0769 6.2482 3102.3037 73.9290 3104.1221 78.7457 3115.8132 40.7886 3125.1870 18.7157 3125.7735 44.5672 3147.2839 24.3599 3176.7477 1.2781 3179.6717 0.7750 3189.4825 4.3049 3190.7266 35.6539 3205.0412 49.5433 3205.9384 17.5201 3234.1531 13.9983 > 0.59652 GHz 0.32197 GHz 0.23111 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$