NIST 07021513163D 1 1.00000 -1158.53758 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 58 58 0 0 0 0 0 0 0 0999 V2000 -0.4704 -0.5611 4.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -0.9380 5.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -1.4959 3.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 0.8207 4.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -2.2337 5.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 -2.8004 3.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -1.1815 2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -3.1712 4.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 0.8424 4.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4075 1.7810 4.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 0.0377 1.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 -1.9677 1.6984 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 3.3044 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 2.0909 6.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 1.0321 7.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 2.1200 5.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 2.1046 4.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0976 0.5785 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 0.4846 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -0.7695 -1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.6509 -2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 -1.9945 -2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -1.8820 -4.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -3.2266 -4.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 -3.1155 -5.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -4.4626 -6.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -0.2016 6.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -2.5115 6.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -3.5123 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -4.1865 4.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 3.2261 8.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 3.4212 6.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0289 4.2228 7.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 0.1587 7.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 1.0007 8.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 1.2715 5.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 3.0350 5.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 2.9142 4.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 2.1749 3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 1.0486 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 1.2643 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 -0.2035 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 1.4702 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -1.2169 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.4629 -1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -0.1987 -3.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 0.0452 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -2.4455 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 -2.6903 -3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -1.4266 -4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 -1.1893 -3.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -3.6833 -3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 -3.9195 -4.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 -2.6585 -6.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 -2.4248 -5.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -4.3480 -7.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -4.9300 -5.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -5.1631 -6.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 5 2 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 6 3 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 6 2 0 0 0 0 8 30 1 0 0 0 0 9 17 1 0 0 0 0 11 19 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 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. > 2015-07-02 > U357107 > B3LYP/6-31G* > 0.5858 debye > -1158.53757820 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.7204 0.0162 11.1329 0.0018 21.4535 0.8896 26.3145 0.1699 35.7427 1.2884 44.1003 0.8119 48.5192 0.0473 54.5101 0.0033 60.2676 0.2224 69.0855 0.8542 76.9650 1.6563 88.2331 0.3401 101.7369 0.0320 111.4555 0.2886 118.9937 0.4020 131.0621 2.3109 152.0050 0.1359 155.3727 0.2288 158.5673 0.2878 173.1154 0.4771 198.1531 0.3351 212.5900 2.9889 229.6910 0.8057 250.6175 1.1821 253.6036 0.0030 280.1861 0.1479 283.5681 0.8313 311.3075 1.9223 350.7038 2.9877 353.1181 6.4458 372.1540 6.2510 399.4059 0.4115 408.3682 12.5467 420.4661 4.4180 428.1606 1.5781 436.7132 4.2234 448.3183 1.2702 465.2044 1.2936 518.5814 1.1986 541.5874 14.1734 564.3193 3.6946 573.9507 1.8457 659.7598 1.0546 700.0461 0.5568 706.1966 19.7900 727.7199 2.4883 740.4583 4.8582 743.1511 0.4092 749.4698 69.3411 760.5015 2.1716 769.3417 0.6057 796.7897 1.4834 802.2506 4.5103 804.2818 6.3199 824.3182 1.5666 850.3103 7.4270 863.1853 0.3369 881.2017 4.5254 894.8179 0.3981 906.1042 2.0187 910.4912 0.5331 927.0794 6.3237 929.3264 42.5060 955.2658 3.3628 974.2090 1.2392 982.5240 6.9822 1000.4735 5.2826 1001.9611 3.0066 1005.6592 1.2528 1021.8404 0.7827 1025.5994 3.1038 1041.8078 3.7353 1043.0660 4.9294 1050.5519 1.0458 1065.5478 6.7052 1073.1809 6.1383 1074.7662 9.2851 1080.0371 22.6732 1092.7396 19.9426 1094.1531 41.5956 1103.5020 26.2119 1118.3765 34.6669 1146.1278 101.3250 1151.9364 38.7089 1165.5782 173.0464 1196.2394 3.5370 1197.8361 0.2584 1232.4259 0.4898 1248.3753 8.6941 1251.2125 0.7300 1271.2551 139.2357 1273.6212 7.9081 1292.4401 20.0604 1301.3695 189.6891 1310.9380 125.9514 1312.2154 30.5928 1314.7970 73.5083 1324.9291 108.1816 1326.7115 136.9803 1341.3484 0.0589 1341.9170 3.8655 1352.5835 0.1335 1354.8742 2.4669 1355.3428 0.0308 1359.4044 10.7356 1391.1924 3.3291 1395.6187 1.7424 1421.3374 1.6017 1425.8797 2.0788 1427.3182 1.4433 1429.0017 22.2567 1431.8633 3.6737 1441.2357 1.0524 1442.3847 12.0034 1472.8307 1.5589 1491.0193 2.9946 1500.1489 0.7795 1506.0459 1.4845 1513.9878 11.0937 1514.2943 0.1076 1515.6304 0.1384 1517.8890 1.0755 1520.2387 11.1737 1523.5144 3.6069 1523.6332 3.8281 1530.0572 8.1469 1530.0917 2.3654 1532.0027 1.8656 1533.7314 4.0783 1539.9972 0.0918 1545.5624 4.4236 1628.4596 1.6102 1656.1114 14.2389 1736.2554 9.5067 1798.5494 352.6917 1804.2922 62.5721 3009.9809 1.5243 3012.2237 1.0185 3013.7268 0.2483 3020.4826 23.2399 3021.3899 14.4188 3028.1056 94.6689 3029.2431 1.1397 3031.2741 0.1293 3034.7956 5.0836 3035.8189 36.0952 3038.5981 73.6145 3041.3982 44.7495 3044.4828 4.4588 3057.2529 2.7817 3063.6266 5.6581 3072.8440 72.8924 3081.0706 32.6908 3087.4435 94.9021 3089.7915 47.0142 3092.6656 35.8691 3095.9509 8.8673 3106.0894 69.3363 3110.5905 45.8035 3128.3425 19.3961 3146.0542 13.9022 3156.8618 8.4116 3158.1444 8.8573 3194.0043 2.7134 3208.4751 15.4839 3223.8088 5.3480 3227.2819 7.2908 3234.7092 17.5979 > 0.39499 GHz 0.06229 GHz 0.05738 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$