NIST 07071513273D 1 1.00000 -1222.36588 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 42 42 0 0 0 0 0 0 0 0999 V2000 6.1645 1.0331 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3374 -0.1082 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 1.9946 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -0.3009 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3796 -1.0796 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 0.6553 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8076 -1.3862 1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 1.7993 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 2.7617 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 3.1037 -1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -4.4980 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -4.0815 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -2.6396 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 -2.3378 1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7943 -1.3358 2.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4562 6.0452 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4233 5.7109 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7701 4.3573 -0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 4.1434 -1.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 3.0119 -2.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1416 -2.3386 -0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3169 -0.7942 -1.6462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 4.0014 0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 2.4873 1.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7911 1.1464 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 0.5376 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9914 -5.5347 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -4.4241 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -3.8679 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9651 -4.1808 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -4.7362 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -2.4899 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 -1.9466 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9112 7.0229 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9987 6.0779 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2633 5.3034 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8960 5.7043 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 6.4771 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 4.3396 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5180 3.5560 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 -2.8855 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 4.5457 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 2 0 0 0 0 6 8 2 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 3 1 0 0 0 0 9 23 1 0 0 0 0 9 24 2 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 12 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 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 16 17 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 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 21 41 1 0 0 0 0 23 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. > 2015-07-07 > 56941-72-1 > B3LYP/6-31G* > 0.2161 debye > -1222.36587779 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.7938 2.1047 19.5662 0.0340 27.0571 1.5049 30.0832 0.0471 37.2439 0.9477 48.5136 0.0383 54.6286 1.1882 66.2509 1.0256 72.5494 0.1214 76.5745 0.8021 86.3659 0.7283 112.2871 2.3754 127.7086 1.2318 141.2208 0.0634 154.8800 3.5404 158.6818 1.6748 172.5697 2.9837 195.4335 0.5754 231.3553 1.3996 235.9285 0.8905 236.2324 0.4963 237.9659 0.3121 268.7188 1.1838 288.9922 0.0641 295.2344 0.0134 342.0549 9.3327 364.8704 0.4957 375.8710 1.8730 394.4429 3.5072 418.9026 3.2120 431.7561 12.9151 491.0641 5.3965 499.9025 58.2584 551.3425 45.8134 576.5846 1.6845 595.7472 109.5262 617.8926 3.3688 644.0915 0.2929 656.5365 1.1989 675.9388 81.8154 694.1029 28.8294 725.0239 13.2962 735.7329 12.4307 744.6593 0.2473 770.5387 4.4691 773.5982 2.9565 787.4962 54.5665 795.6601 34.2435 797.8952 2.1037 805.7596 0.1536 900.8596 5.4115 908.5232 1.4536 917.0855 4.1803 923.4601 6.7268 939.2990 0.9657 949.4266 9.7545 955.7023 18.4505 1029.0385 75.5899 1049.5587 3.1106 1056.1378 12.0865 1064.3054 3.0518 1124.7634 190.9636 1143.4071 24.1356 1148.5192 56.4092 1154.4210 233.4752 1163.6506 152.2313 1191.5507 296.8777 1193.2119 56.8606 1196.1089 11.9795 1216.7718 8.7500 1275.9380 460.5510 1284.5339 0.8874 1296.2209 229.4766 1299.5077 235.7855 1318.2325 112.4419 1327.9194 22.9865 1340.6423 0.6007 1348.9190 7.7452 1352.1758 5.9173 1355.2033 6.4609 1359.7801 148.6216 1399.5811 0.2348 1432.0378 129.3736 1441.6278 6.7810 1442.6284 2.8286 1445.0691 7.3672 1446.2506 3.3880 1522.0931 0.2854 1522.2640 2.6132 1528.8008 11.2967 1530.8172 4.9908 1531.1985 13.4600 1531.8304 10.0118 1533.8508 12.7074 1543.9290 0.9301 1545.5702 3.7109 1593.0716 0.1068 1656.9445 0.0479 1829.0045 625.3925 1832.4542 35.7025 1833.6168 236.0483 1839.0501 324.6807 3047.8481 20.0746 3048.2564 13.7312 3054.4551 4.2264 3060.1670 4.6942 3062.9290 48.0007 3071.0137 37.5122 3087.9232 0.2811 3091.7563 0.7458 3107.2013 1.3548 3111.9066 11.2874 3123.3604 61.0795 3125.1059 31.0724 3126.5430 32.7162 3130.6719 63.0732 3219.6729 1.2117 3221.8111 0.3465 3692.1643 120.1372 3693.4084 80.2029 > 0.34456 GHz 0.13746 GHz 0.12057 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$