NIST 06101516093D 1 1.00000 -753.56132 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 42 0 0 0 0 0 0 0 0999 V2000 3.0169 -3.7100 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8088 -2.7973 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 -4.3334 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -1.7025 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 -3.2530 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -2.3336 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -0.8854 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 0.4635 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -1.4320 0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 1.8469 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 1.2068 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 1.2341 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.8671 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.3840 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 2.6618 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 2.1687 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 2.8081 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 3.3122 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0554 -4.4967 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -3.1305 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -3.3829 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -2.3323 2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -4.9484 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -5.0086 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -1.0641 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -3.7142 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 -2.6499 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -2.9081 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -1.5484 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 2.4266 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 2.5219 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 1.0860 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 0.5442 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 1.9858 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 1.7266 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 0.8801 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 2.2880 2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 3.4238 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 3.4776 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1041 2.6838 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 4.2789 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 7 8 1 0 7 9 2 0 8 11 1 0 8 12 1 0 10 11 1 0 15 18 1 0 1 2 1 0 2 4 1 0 4 6 1 0 6 5 1 0 5 3 1 0 1 3 1 0 12 13 1 0 13 15 2 0 15 17 1 0 17 16 2 0 16 14 1 0 12 14 2 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 6 28 1 0 6 29 1 0 10 30 1 0 10 31 1 0 10 32 1 0 11 33 1 0 11 34 1 0 13 35 1 0 14 36 1 0 16 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 18 41 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 > U308520 > B3LYP/6-31G* > 3.2838 debye > -753.561320330 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.8991 0.1022 37.3741 1.3342 43.3701 0.3528 55.4240 0.3775 62.2469 0.1374 74.2568 0.5099 100.7359 0.0358 127.1421 2.7577 180.4746 1.7827 208.3034 1.2952 216.7606 0.4597 220.5985 0.4218 237.8554 0.0506 248.1366 0.6460 289.1312 0.4722 314.5030 12.8631 364.4283 1.6558 364.7969 0.1738 386.0748 1.5042 444.9212 1.2493 451.4827 3.6041 456.8951 2.3592 491.4281 3.5307 517.2128 0.9392 525.5498 0.9044 563.6753 2.3667 598.4757 5.0379 653.1229 6.8910 714.9487 10.7177 724.9320 4.9836 735.1976 6.7068 793.3741 18.0349 798.1853 4.9685 804.8239 0.9418 807.7280 9.3890 840.8929 0.3969 879.9591 3.1562 894.6048 2.9007 904.6108 1.8564 910.6042 3.3308 915.1119 1.1442 943.3629 1.2708 955.7406 0.8808 967.3677 8.8469 973.3630 0.2804 1019.7531 1.7152 1028.2195 1.6794 1039.8840 8.9153 1045.6849 8.3250 1068.0013 3.2596 1074.8836 8.6683 1100.1423 1.6060 1102.7380 3.2407 1105.2352 3.6342 1122.7622 4.1552 1132.3070 81.9118 1148.3876 11.8434 1174.7606 22.4376 1202.9364 0.4962 1211.1188 5.8277 1221.3719 12.3016 1256.4833 45.6335 1290.8949 17.2994 1298.8345 62.1886 1300.6114 34.4424 1307.9568 9.1178 1331.1925 3.3306 1341.8922 5.0587 1353.9582 1.5102 1358.9685 2.9653 1379.0233 7.5783 1387.0492 6.9077 1393.9262 59.3754 1401.1627 0.8615 1406.7143 5.3812 1410.1770 1.7447 1434.1469 47.3941 1439.7345 130.1766 1443.3151 1.8047 1478.5592 35.1307 1513.4127 1.1862 1515.3695 2.0275 1518.3933 1.6194 1518.5184 6.0629 1519.7792 3.0329 1524.3602 9.5316 1524.7516 4.8630 1525.5928 4.5672 1537.4396 2.6614 1538.3548 18.3034 1542.3029 30.3755 1644.2360 12.9019 1663.7917 34.9595 1752.1476 211.6306 3016.0959 21.3747 3018.9904 26.1459 3027.8270 28.4102 3035.6343 22.5179 3042.3347 32.4134 3049.8330 9.8975 3052.0164 7.9893 3053.3487 39.2958 3067.4747 68.7827 3070.7041 59.8696 3073.0844 26.7659 3080.2026 62.3565 3088.3183 15.1904 3098.7651 20.5496 3106.1511 40.6125 3119.8256 14.8439 3122.8681 22.5371 3124.1322 18.0303 3141.7119 52.2763 3178.7166 9.3275 3182.6320 13.2257 3197.9839 26.0078 3225.0905 6.9874 > 0.92314 GHz 0.19530 GHz 0.19315 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$