NIST 07021513163D 1 1.00000 -1120.45481 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 57 57 0 0 0 0 0 0 0 0999 V2000 3.8247 -2.1941 -2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9283 -2.8675 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -1.3633 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 -2.7184 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -1.1768 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -0.7858 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -1.8748 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -0.2019 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 0.9540 0.2937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -0.3945 2.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 -0.3878 -3.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -0.8501 -1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 4.6455 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 3.2834 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 1.9913 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 3.3184 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 3.7411 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 3.9268 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 -0.6050 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 -0.3698 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -2.0847 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -2.2954 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 -3.7728 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -3.9868 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 -5.4651 2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 -2.3133 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -3.5138 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 -3.2491 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 -1.7318 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 4.5557 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4737 5.3731 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 5.0651 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 2.5816 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 2.8706 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 1.7143 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 2.0210 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 4.0627 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 2.9984 -0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 4.6856 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 4.3198 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 4.6360 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 2.9857 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -0.0701 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -0.1369 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 0.6915 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -0.9073 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -2.6051 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -2.5471 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -1.7782 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 -1.8171 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 -4.2903 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -4.2521 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -3.4739 3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 -3.5045 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 -5.5846 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -5.9975 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -5.9668 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 3 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 5 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 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 > U356892 > B3LYP/6-31G* > 0.2385 debye > -1120.45480505 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.2877 0.0647 21.4494 0.0388 27.4245 0.0352 34.9830 1.1501 37.1486 2.2012 47.7991 0.5421 51.6700 0.0978 57.4550 0.0600 63.8574 0.6797 77.3957 0.0398 84.0262 0.1382 103.2481 0.2479 109.4899 0.0741 117.2340 0.2493 124.9146 0.3154 139.2995 0.6540 147.9993 0.7055 164.0763 0.8375 208.2151 1.9404 213.7507 2.7267 224.9850 1.3246 232.6963 2.0938 248.7090 0.1753 253.5117 0.1450 255.7690 0.1935 263.7946 0.7392 267.6888 6.2000 287.8335 0.4455 316.2805 0.7644 320.8485 1.9118 359.1080 4.1904 385.5965 2.8225 402.3306 7.0934 407.7061 1.6858 425.6769 2.5846 436.2583 0.1376 457.3623 1.7234 521.3646 4.1462 536.7785 1.9469 559.1391 2.2849 608.6685 0.6258 661.3739 2.5083 703.3404 0.5860 714.6699 19.1759 741.0113 6.4173 749.0872 25.4373 754.5046 27.2813 760.9565 8.9415 787.8481 7.4015 796.1876 1.1855 802.1217 4.3304 805.7287 7.0555 844.8631 5.6051 861.6363 3.3311 880.0645 3.6719 885.5974 3.5484 890.1104 0.6208 895.7764 3.8278 909.5381 0.7232 922.4096 1.8345 951.5828 7.0061 955.9996 10.7075 973.5671 0.7147 999.0578 3.3110 1000.5755 1.7321 1010.1012 2.4971 1011.8228 10.7284 1028.2839 9.2923 1039.2195 1.6990 1054.8665 0.2314 1058.8650 0.1587 1067.6450 2.2045 1069.1473 8.1024 1072.2700 8.2725 1079.6096 22.9581 1087.2902 2.3497 1104.8461 59.0172 1137.9205 6.0376 1149.7444 86.3451 1152.5116 24.1886 1166.8044 144.9222 1176.2765 60.7689 1190.1712 5.3386 1197.2892 1.5189 1202.9955 6.0159 1240.9419 0.7863 1260.1197 1.0494 1268.9198 91.8154 1279.6054 52.5541 1288.7699 4.2549 1297.8146 19.5188 1305.3704 19.5451 1308.9728 95.1046 1314.5881 599.7693 1317.2611 111.7298 1339.2016 0.6542 1344.8515 4.0300 1351.1095 4.9498 1352.1790 0.9272 1354.9565 0.3394 1357.4305 3.3172 1371.0119 1.7337 1395.7152 2.1507 1405.1291 4.0563 1413.3520 0.3642 1423.5011 2.8798 1426.6018 5.0794 1429.5482 6.2130 1431.8606 0.8530 1442.5730 1.4363 1442.9232 1.0609 1445.9859 2.5443 1491.8912 3.0701 1506.0094 2.7830 1516.0400 0.1382 1516.8928 0.2641 1517.1967 0.7398 1522.1501 4.2396 1526.1173 0.7293 1527.5150 0.6182 1529.3817 4.0462 1530.5871 4.2939 1530.8810 5.8406 1535.0186 12.1659 1535.7290 4.4005 1536.8405 0.9753 1540.1405 3.6021 1544.5353 3.8191 1549.1675 5.6001 1628.7073 0.8208 1656.3348 12.5307 1801.1655 387.9605 1805.5237 52.9492 2994.9827 22.8425 3012.8575 1.3576 3016.1285 5.6389 3023.6499 5.3203 3024.8527 50.2624 3028.2428 57.8136 3034.5282 14.7626 3037.1171 37.2299 3041.8981 42.7395 3044.3853 23.0868 3044.9772 25.6345 3048.8254 5.8880 3054.4684 23.5282 3062.1666 10.3583 3063.8748 28.3962 3068.4527 39.4706 3074.8575 11.0536 3076.0768 4.2550 3086.6207 13.7055 3090.7932 87.8801 3106.7371 68.3111 3109.3613 21.1803 3110.0283 63.6855 3110.9362 46.6010 3116.9030 42.5789 3120.3334 42.4242 3122.3968 48.6581 3137.9836 15.7208 3193.7371 2.7252 3207.8124 14.5656 3221.7259 4.9943 3224.9686 10.4028 > 0.22556 GHz 0.11262 GHz 0.09423 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$