NIST 07081510583D 1 1.00000 -847.84586 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 34 0 0 0 0 0 0 0 0999 V2000 18.4828 20.0744 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4411 20.9042 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6511 20.8686 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6147 19.1163 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6599 20.1321 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9811 21.7063 -1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7679 20.4431 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2632 19.4330 -0.4677 S 0 0 0 0 0 0 0 0 0 0 0 0 24.3719 20.0497 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7224 19.3375 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0386 22.7731 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6519 22.4396 -1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1347 19.4375 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2216 20.1783 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2911 21.5823 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8221 21.4199 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0576 18.4357 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2320 18.5024 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8838 19.6483 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4567 19.0509 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0207 20.3584 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8505 21.0595 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0208 21.5075 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4184 20.2250 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5018 21.1312 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8906 19.8751 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3813 19.7078 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 25.6069 18.2565 0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2184 19.5116 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7218 23.3470 -3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0214 22.3497 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1549 23.4644 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4375 23.0568 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8034 21.7662 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7122 23.1035 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 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 11 1 0 0 0 0 6 12 1 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 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 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 > 110501-54-7 > B3LYP/6-31G* > 1.2828 debye > -847.845863087 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.2778 0.5022 47.3555 2.1085 52.0703 0.3455 56.5392 0.0557 81.4910 0.5960 111.3999 0.3603 127.2696 0.3321 165.6758 0.2222 184.8527 0.1110 228.9004 0.0803 234.0676 0.1469 241.2417 0.3838 247.9175 0.1423 272.6024 0.5049 293.9581 2.0077 314.6108 0.6216 331.0340 0.2838 351.2419 1.0005 388.5390 0.3196 416.2630 0.5911 423.6012 3.5357 463.6268 0.3846 528.7234 3.8438 597.7447 3.9087 687.0343 3.9233 701.9953 2.9760 772.0513 3.3637 783.2871 14.7296 803.0049 6.5395 854.7694 0.5521 906.1321 4.0859 934.3465 0.4111 942.4611 1.8654 959.2726 1.8308 961.5140 0.6765 992.7258 8.1939 1000.9010 4.5007 1036.9679 3.0567 1042.5543 3.4634 1065.4905 0.5347 1081.7242 48.2743 1095.9205 1.2710 1142.4507 18.7151 1148.3352 6.7928 1161.1250 7.3297 1193.0931 28.0303 1204.1544 12.8631 1231.0386 34.5087 1260.6779 41.9825 1276.7348 39.9881 1282.6322 3.9250 1327.2290 21.0265 1351.9939 4.7609 1371.4234 7.4521 1373.6609 18.1404 1385.7810 27.9190 1421.2230 3.1295 1426.8584 8.5850 1427.7029 1.6709 1440.5092 6.7879 1441.9276 11.3768 1449.1319 8.6581 1455.8201 13.7553 1509.3781 20.0756 1512.4911 4.4121 1515.7626 1.8267 1520.0162 0.8884 1522.0286 0.0627 1523.4213 6.8478 1524.6087 1.1725 1531.4698 1.7162 1534.9567 1.6705 1536.3308 1.2160 1545.2412 9.2585 1551.9916 3.3803 1556.9095 8.1155 2918.8688 65.9481 3014.3125 20.8574 3038.3005 24.5262 3049.8376 21.5963 3050.7509 18.6876 3051.3727 30.4849 3054.7542 36.3580 3056.2421 18.6746 3056.8359 22.4480 3063.2185 20.7925 3092.8685 11.0607 3098.8852 4.1550 3110.0032 30.3549 3113.2180 17.2340 3115.7695 21.9451 3119.5599 34.0953 3120.8135 27.6095 3124.3849 76.8756 3127.2408 32.2894 3132.2980 41.1036 3132.6004 26.9059 3148.7685 15.6861 3157.8900 39.5738 > 1.36853 GHz 0.31658 GHz 0.28718 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$