NIST 07011511403D 1 1.00000 -548.17001 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 38 0 0 0 0 0 0 0 0999 V2000 4.5192 0.9500 7.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 1.8256 6.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 1.3136 4.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 1.5581 8.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 2.3464 3.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6031 1.6437 8.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 1.8820 2.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 2.7365 7.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 1.6761 2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7863 2.7901 7.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 1.3023 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 3.8910 7.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 1.0981 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 -0.0250 7.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 0.7561 7.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 0.3629 4.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.0904 5.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 2.5538 8.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 0.9378 9.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5605 2.5894 3.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 3.2710 4.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 1.8131 9.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0326 0.6648 8.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 2.6277 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 0.9498 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0084 2.5814 6.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 3.7121 8.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 2.5968 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 0.8920 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0316 2.9398 9.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2166 1.8160 7.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 0.3856 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 2.0874 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5352 3.9031 7.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 3.7486 6.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0655 4.8815 7.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 2.0092 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 0.8322 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 0.2948 1.2214 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 14 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 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. > 2015-07-01 > 112-58-3 > B3LYP/6-31G* > 1.1625 debye > -548.170014785 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.6342 0.0148 29.0655 0.0181 41.5551 0.0692 57.2916 0.1242 64.2057 0.0581 81.5212 0.0527 112.7023 0.7184 115.2713 0.1492 131.1171 1.5128 137.9769 2.3669 144.3920 0.7203 190.0467 0.3855 216.3908 1.3557 243.3325 0.2353 249.4444 0.0080 262.6857 0.2361 322.2147 0.0736 351.4623 1.2616 394.2618 0.0358 399.6608 0.3824 420.1324 0.1779 486.0753 0.1575 539.6563 2.2524 738.6997 3.3749 742.4123 3.0379 777.2014 0.1734 795.7920 0.3709 813.3873 0.1858 819.4177 0.8659 894.8919 0.9338 904.8658 1.4054 913.6204 1.8923 923.7977 3.3539 938.0530 3.2819 949.7433 0.7041 987.4031 7.8244 1021.9544 0.2605 1034.7661 4.3054 1049.3590 9.5807 1056.4643 7.6573 1068.6985 8.8343 1079.3236 4.2080 1090.0126 2.6517 1101.6875 7.9854 1138.7130 30.6209 1159.3901 35.3096 1161.4174 168.9771 1182.9186 0.0720 1199.4873 4.8509 1241.8283 1.5721 1250.1898 2.6266 1267.8550 3.1220 1274.9136 1.0903 1298.8840 6.8717 1307.8894 1.7570 1325.6797 2.1709 1330.3246 0.3399 1335.0589 2.6552 1337.6451 2.9094 1346.3516 1.6753 1347.2664 1.9330 1369.8721 14.7602 1395.3431 1.7491 1396.0172 1.6215 1407.3200 13.3544 1422.2783 35.4137 1426.3055 0.4549 1428.7069 10.8472 1440.8594 0.5783 1441.0427 1.3108 1472.3337 1.5407 1504.7415 4.1814 1513.6988 1.3133 1515.4961 1.2306 1516.6317 2.2712 1518.0422 0.9147 1524.1322 1.7870 1529.1187 5.1015 1529.4300 5.3691 1530.0798 1.1812 1531.4592 0.9173 1541.0544 9.7499 1542.2885 5.0279 1544.0735 1.3047 1563.9683 0.1735 2955.3409 15.8522 2967.9539 87.0021 2984.9200 60.7222 2993.5431 45.3157 3010.4239 12.7643 3016.5400 1.3092 3017.4798 8.5986 3019.9956 4.0080 3025.0811 64.2157 3029.3992 82.4922 3033.2692 24.4331 3039.3625 4.2743 3040.6463 34.5927 3041.4928 43.2922 3044.5240 13.2436 3046.3264 12.0314 3050.3356 68.9775 3055.5150 4.5257 3074.2712 62.4522 3075.0627 64.5024 3086.8354 56.8508 3100.5813 1.6523 3106.2599 68.8025 3108.1933 59.3061 3109.3146 81.4181 3111.1730 43.9082 > 1.36880 GHz 0.20495 GHz 0.18241 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$