NIST 06101516063D 1 1.00000 -884.77294 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 34 0 0 0 0 0 0 0 0999 V2000 2.4028 1.3220 -0.5064 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 1.4224 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 0.1772 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -1.1678 0.1316 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 0.0011 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 0.0089 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 -1.3352 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -0.1220 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 2.7686 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9630 -1.2855 1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 3.2634 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 -2.6278 2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8539 -2.5718 3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 0.3101 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 -0.3313 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 0.3207 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 0.7848 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -1.6537 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -2.1044 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 0.6730 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 -0.2177 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 -1.0603 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 3.4807 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 2.7154 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 -0.9605 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 -0.5178 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 4.2599 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 2.6012 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 3.3293 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 -2.9554 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9679 -3.3926 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3519 -3.5442 3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -2.2820 4.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6074 -1.8390 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 3 2 1 0 3 8 1 0 4 3 1 0 2 9 1 0 5 4 1 0 7 10 1 0 1 5 1 0 9 11 1 0 2 1 2 0 10 12 1 0 5 6 1 0 12 13 1 0 3 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 13 34 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 > R498087 > B3LYP/6-31G* > 1.7599 debye > -884.772937348 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.9604 1.4406 37.8406 0.0338 44.1096 0.3881 55.6623 0.0555 69.6043 0.3322 115.0312 0.0970 137.6691 0.2606 150.4482 0.2310 190.4593 0.1057 205.4218 0.0543 217.5115 0.3195 238.0584 0.0636 247.9777 0.0058 276.7069 0.3817 295.8708 2.6902 326.7800 1.0350 355.3111 0.9643 409.7447 0.4751 459.3372 2.4129 478.1156 0.0981 508.8392 8.0376 590.1507 11.2416 637.7434 0.4373 701.6771 12.9058 726.6999 4.6485 742.1598 5.3782 773.2545 1.0560 789.9424 1.7006 810.6544 0.4951 866.9263 5.5408 904.7263 3.2436 965.7912 5.0126 984.5265 15.6007 993.7116 23.7029 1015.9844 4.6170 1033.8723 11.3495 1038.1660 4.6174 1064.6999 0.9940 1067.7625 0.8809 1074.3211 0.8165 1081.0851 0.4370 1094.0721 2.2402 1127.2684 1.0491 1144.6055 7.3234 1146.6369 1.9138 1201.1810 5.8903 1235.9742 5.4923 1261.2399 12.2305 1270.6492 23.8637 1280.3454 0.9205 1311.0040 3.5553 1311.6664 4.8414 1331.1957 6.0571 1346.5919 9.4660 1347.2239 3.5922 1347.6944 4.2604 1371.7323 3.4012 1376.3913 8.8243 1410.8878 0.1550 1426.4688 0.2126 1432.1302 2.9560 1437.7572 2.0240 1440.4257 1.1143 1507.7770 8.0114 1507.8330 0.5879 1515.7050 0.2934 1518.9228 4.9465 1520.2727 1.0594 1527.2447 1.9034 1529.3330 5.6827 1529.9104 7.5299 1532.6464 0.3687 1536.5964 4.4168 1542.7869 3.6734 1745.2270 46.0585 3013.8306 2.3027 3018.3457 7.1543 3028.5900 47.7245 3037.4962 4.6783 3040.1774 14.3532 3041.6162 63.1023 3045.2577 3.6444 3050.7335 20.8833 3051.6432 17.1317 3053.3460 25.7915 3054.5772 6.0743 3057.8130 42.9701 3069.4890 26.6871 3090.3099 59.7353 3106.0891 71.6622 3108.9181 0.8657 3110.8408 44.6663 3119.2037 26.5773 3126.3543 31.4968 3130.2603 31.5470 3139.9158 17.1854 > 1.51325 GHz 0.24821 GHz 0.22722 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$