NIST 07051503353D 1 1.00000 -1219.95771 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 70 69 0 0 0 0 0 0 0 1 V2000 1.3890 31.5567 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 30.0518 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 29.6149 1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4742 8.0870 1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6059 9.0344 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 29.7178 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 29.3514 0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 30.1088 -0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5249 10.4517 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 29.2520 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 27.8648 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 27.0147 -0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0131 27.5969 -2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6568 11.4078 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 28.7630 1.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 25.6902 -1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 24.7442 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 23.3194 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 22.3516 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 20.9279 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7933 19.9636 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8432 18.5414 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7105 17.5804 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7723 16.1600 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6405 15.2015 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7113 13.7825 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 12.8257 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 31.8476 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 31.8710 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 32.0827 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 29.7383 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 29.5074 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5123 7.0844 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5043 8.4568 1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0841 7.9871 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5912 8.6202 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0006 9.0859 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5408 10.8657 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1314 10.3998 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5679 29.9148 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 29.5909 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6407 10.9942 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0495 11.4572 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 29.1548 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 27.6684 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 29.0342 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 25.3633 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 25.7757 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0427 25.1379 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 24.7317 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 22.9346 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3979 23.3447 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9187 22.7445 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5203 22.3211 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 20.5344 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 20.9602 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8161 20.3633 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4150 19.9263 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 18.1404 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 18.5794 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7306 17.9862 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3269 17.5381 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7528 15.7532 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1575 16.2027 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 15.6117 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2524 15.1551 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 13.3716 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1007 13.8291 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5960 13.2390 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1882 12.7764 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 4 5 1 0 5 9 1 0 6 7 1 0 6 8 2 0 7 10 1 0 7 15 1 0 9 14 1 0 10 11 1 0 11 12 1 0 11 13 2 0 12 16 1 0 14 27 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 4 33 1 0 4 34 1 0 4 35 1 0 5 36 1 0 5 37 1 0 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 14 42 1 0 14 43 1 0 15 44 1 0 15 45 1 0 15 46 1 0 16 47 1 0 16 48 1 0 17 49 1 0 17 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 22 60 1 0 23 61 1 0 23 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 0 26 68 1 0 27 69 1 0 27 70 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. > 2015-07-05 > U320685 > B3LYP/6-31G* > 3.2926 debye > -1219.95770764 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.8045 0.1547 9.3786 0.0624 15.0721 0.1870 17.6412 0.0494 24.0620 0.3509 30.7333 0.2078 40.5567 0.2247 45.8011 0.7377 51.3313 0.3626 54.1622 1.4017 60.2676 0.0466 72.4022 0.4391 77.5577 3.6967 81.7899 0.2833 92.5372 0.4455 100.5180 0.1145 110.0162 0.1672 112.1712 0.1009 121.0234 0.4035 126.0213 0.3093 130.8577 0.1862 139.4191 0.0428 146.9432 0.2613 157.1380 0.0512 162.2285 0.0852 166.7236 0.5914 174.2074 0.0118 180.0886 0.0039 210.0882 2.5658 222.6651 1.2739 233.4922 0.8677 247.1362 0.0014 266.9746 1.0074 270.4341 0.7519 294.4180 0.7043 326.2944 8.6936 350.7386 5.6619 359.2404 4.7778 367.1281 3.5776 385.9708 9.2326 404.8917 17.9025 431.5740 2.4501 454.5974 6.4515 461.9675 1.7088 485.4645 1.1340 515.4551 0.7162 521.4578 0.2947 567.7593 13.5249 613.8196 5.1384 641.8938 5.0377 703.3595 5.4766 737.7493 0.3319 737.9461 5.0447 738.9628 4.7536 742.5198 0.2255 749.9318 1.7717 761.6791 1.8383 764.9063 29.1127 780.0591 2.7595 795.3408 7.0948 805.2092 0.2636 835.3311 4.4756 857.1004 8.2349 867.4424 0.2637 891.1919 6.9373 904.7964 1.5393 909.3880 13.7018 931.4577 0.4741 973.0912 1.5362 976.4427 20.4194 983.7269 4.2397 989.2752 2.9611 1003.9766 16.6460 1012.7344 12.6355 1014.0883 4.2722 1032.9930 49.3114 1037.1002 5.0973 1048.2863 33.3138 1049.5152 21.0892 1052.7990 13.6464 1059.6401 13.9562 1068.8837 0.2373 1072.7198 0.2749 1073.8078 2.1219 1075.1064 0.0480 1075.6667 0.0768 1076.2823 0.0558 1087.8811 2.0294 1093.5159 0.3217 1124.8546 0.8465 1132.8273 27.1690 1152.6323 2.9585 1159.8452 14.8965 1189.3029 201.1573 1211.5081 76.4204 1213.5397 4.3966 1223.0472 0.4142 1231.1837 2.6952 1240.3681 2.1127 1254.0700 33.6311 1256.4787 151.5343 1262.4845 28.4155 1277.0430 161.3689 1280.6130 112.4765 1287.3816 110.7684 1303.4089 7.9569 1307.3956 23.3285 1325.0860 2.0842 1328.6342 9.4159 1333.2308 123.8264 1337.9348 0.4396 1340.5008 2.5366 1342.2099 1.5558 1346.3918 30.4150 1347.2526 0.5712 1350.5878 1.1310 1352.3578 6.4377 1354.1589 1.2013 1356.8927 1.9880 1359.5543 0.1038 1360.4733 0.6757 1375.3059 1.0213 1383.3729 4.7472 1395.2468 3.0838 1411.3881 1.4496 1412.2382 24.3162 1422.6465 1.0637 1426.2727 0.0966 1427.8140 0.2200 1429.4508 0.0222 1430.1861 0.2995 1436.6813 111.6641 1441.0318 0.9829 1441.5239 1.0343 1450.1926 65.8558 1471.9138 9.1601 1495.5570 59.5800 1512.8736 0.5632 1513.0586 0.0409 1514.0260 2.4442 1514.8495 15.9607 1514.8730 2.2314 1515.6887 1.7411 1517.4959 0.2188 1517.7950 2.6658 1519.0006 9.1723 1519.2000 12.5275 1521.2472 0.5667 1521.3168 4.4189 1525.3329 0.5916 1529.7756 4.5576 1529.8731 1.3529 1534.3781 0.8052 1537.7151 9.1026 1538.5482 0.1626 1542.0411 1.3192 1544.6753 0.0773 1546.3282 6.8454 1553.7780 67.1622 1794.4956 319.0580 1822.1681 211.8922 3009.8324 0.0899 3010.0137 0.0912 3011.0403 0.4172 3011.7048 0.1142 3012.9829 0.1639 3013.8956 0.0484 3015.0522 0.8382 3016.3519 1.5485 3018.5192 0.2171 3022.1472 3.6957 3025.7219 0.1295 3028.4733 6.3454 3029.9295 348.7348 3030.4890 2.3837 3030.8651 6.1532 3031.9421 5.9928 3033.9497 2.0813 3036.8812 0.2607 3040.3107 1.1205 3041.1738 44.8630 3044.0837 13.1198 3045.3861 44.4194 3047.0327 19.8533 3051.9897 2.9706 3058.1869 2.9844 3058.5655 19.1468 3064.4541 0.4363 3070.2526 16.5005 3075.2332 4.8829 3078.7771 346.4810 3082.0003 25.7410 3088.9788 29.4764 3091.9760 25.8531 3095.5445 48.8439 3102.3034 29.8390 3105.5437 70.8720 3110.2762 45.8726 3123.2062 24.8594 3138.7072 9.3719 3139.9403 5.7086 3146.6434 20.6218 3157.0207 27.6124 3191.0615 7.3379 > 0.70018 GHz 0.02044 GHz 0.02023 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$