NIST 07021513123D 1 1.00000 -1099.79611 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 46 0 0 0 0 0 0 0 0999 V2000 -5.8863 -2.4298 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4194 -2.1512 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 -1.1528 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7992 -1.7144 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 -0.7001 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 -0.4353 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 0.8638 -2.0691 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 1.0426 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 0.1608 0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 2.0858 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 2.1582 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 3.2301 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1551 3.3281 1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 4.3953 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 4.5041 2.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 5.5695 2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 5.6840 3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 6.7482 3.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1668 6.8559 4.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 -3.2136 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 -2.7203 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2818 -0.9378 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -1.9332 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 0.1076 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 1.8969 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 3.0708 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 2.3665 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 1.1792 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 3.0195 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 4.2076 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 3.5458 2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 2.3499 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 4.1753 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 5.3721 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 4.7287 3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 3.5272 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 5.3440 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 6.5457 2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 5.9123 4.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 4.7081 4.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 6.5203 2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 7.7236 3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9372 7.6234 4.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 7.1176 5.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 5.9052 5.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 7 1 0 7 6 1 0 6 3 1 0 3 2 2 0 2 1 1 0 1 4 2 0 4 5 1 0 6 5 2 0 5 9 1 0 8 9 2 0 1 20 1 0 2 21 1 0 3 22 1 0 4 23 1 0 9 24 1 0 10 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 16 38 1 0 17 39 1 0 17 40 1 0 18 41 1 0 18 42 1 0 19 43 1 0 19 44 1 0 19 45 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. > 2015-07-02 > R41619 > B3LYP/6-31G* > 1.2942 debye > -1099.79611106 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.6691 0.0170 16.3626 0.1041 29.5146 0.0213 38.4208 0.0011 62.8240 0.0010 73.6068 0.0579 78.9968 0.0688 113.8259 0.6875 126.5995 0.0691 129.8760 0.0190 143.6575 0.6604 150.0355 0.2100 167.3583 0.0004 169.5327 0.1775 196.1377 0.0687 225.0817 0.1428 247.6342 0.0018 292.0155 0.0290 294.8420 1.6093 332.4994 0.1609 375.4023 0.8010 432.7327 0.9769 434.3420 0.3974 460.0344 0.1687 493.9659 0.4523 495.8034 5.8215 505.6210 0.3979 530.3128 0.4049 571.8463 3.2797 647.8759 2.2701 714.3655 2.7919 736.2718 7.9455 738.1562 4.1169 739.6955 0.9027 741.4025 4.0137 746.6177 4.7841 758.9193 23.8257 766.6147 5.7383 802.1321 0.7887 838.9735 14.7659 864.6557 0.0004 875.5693 6.0748 882.2366 0.3473 905.3883 1.6158 930.9904 0.6253 937.1398 2.3378 977.8750 0.0054 990.8423 0.7339 997.1967 0.0023 1011.5759 0.1445 1023.8672 1.6199 1046.0666 1.5183 1051.2603 5.2404 1054.2315 0.1093 1065.2387 0.3884 1068.2587 0.0481 1070.9423 0.4406 1077.5801 11.3667 1085.8943 3.0224 1113.0763 9.4265 1149.7955 1.5023 1150.6719 0.1000 1161.8310 5.5223 1191.7416 3.1639 1218.6568 12.0541 1225.5386 0.0169 1242.0392 2.2409 1256.6432 0.0044 1276.5268 5.1785 1285.9701 2.5513 1292.5145 0.0035 1318.1124 4.2380 1322.7607 0.0851 1337.1193 0.0844 1341.8064 5.8156 1344.0484 0.0506 1347.4712 0.2209 1356.2291 0.0170 1357.5872 0.1035 1359.3131 2.3888 1377.5533 0.4455 1391.7388 2.3713 1413.8566 1.9455 1424.3439 2.4858 1426.5690 0.6375 1427.8185 0.3004 1442.1106 1.0165 1483.7389 22.2048 1504.4188 9.4142 1508.9443 2.4435 1512.7950 0.1095 1513.3685 0.0397 1516.6438 0.3399 1516.8068 0.0208 1522.2104 0.8784 1529.1041 0.0706 1529.8161 5.7133 1535.9758 1.3229 1541.4543 0.0041 1544.8800 5.0602 1599.3753 5.7241 1633.7329 7.5237 1651.0501 0.0447 3010.2089 0.3034 3011.0846 0.3751 3013.3233 0.6986 3014.2126 0.3276 3017.6798 9.9025 3019.3857 5.0128 3024.9840 18.5898 3029.3470 136.7082 3031.6116 0.0246 3033.5469 0.0394 3037.4307 80.7086 3038.0623 0.3099 3039.9820 6.8129 3041.3145 45.3695 3045.6806 0.0034 3056.2442 0.9381 3066.4782 1.6675 3075.4791 89.2358 3084.2896 152.1998 3105.8929 71.1151 3110.3237 45.7778 3182.5002 1.4268 3191.1903 4.7659 3201.5176 26.7070 3211.6231 31.0200 3222.9804 9.2328 > 1.44186 GHz 0.06193 GHz 0.05960 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$