NIST 07101514233D 1 1.00000 -660.00183 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 37 0 0 0 0 0 0 0 0999 V2000 121.4939 29.9779 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 120.2306 29.7519 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 122.5388 28.9813 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 119.3572 30.9174 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 119.5778 28.3916 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 123.7192 28.9656 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 118.1972 31.2208 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 125.0031 29.3072 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 117.3394 32.3524 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 125.9658 29.2168 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 125.5249 29.7757 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 117.0916 33.5356 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 127.2738 29.5068 -1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 116.2048 34.4721 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 117.6122 34.0126 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 115.8844 35.5726 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 121.8499 31.0090 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 122.8547 29.2340 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 122.1127 27.9717 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 119.9693 31.8203 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 118.9252 30.7122 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 119.1693 28.2093 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 120.2658 27.5755 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 118.7334 28.3150 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 123.4700 28.6525 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 117.5666 30.3252 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 118.6131 31.4222 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 116.8701 32.1867 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 125.5497 28.8775 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 124.7486 29.8161 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 126.3189 29.1104 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 125.9648 30.7775 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 127.9064 29.4077 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 127.7608 29.8505 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 115.8319 34.0991 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 118.2866 33.2943 2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 118.1416 34.9645 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 116.7803 34.2110 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 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. > 2015-07-10 > 17909-77-2 > B3LYP/6-31G* > 3.6441 debye > -660.001826840 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.1063 0.3815 20.4257 0.3306 31.2076 0.2521 36.9695 0.2088 39.0506 0.5409 67.0587 0.1972 71.8681 1.2267 85.9312 1.0193 117.7663 1.7362 140.2980 0.6423 164.2002 1.2942 182.9300 2.3346 190.1625 0.2876 208.5452 0.8910 250.5447 1.8870 255.1972 5.7644 276.9450 1.0296 301.4093 1.2862 331.9692 0.8387 360.1705 0.5903 374.3030 7.0201 416.5469 1.9369 447.1508 2.3817 453.6197 0.1630 481.8671 1.6558 521.1293 3.0781 538.0317 3.8291 558.4364 0.6829 591.6474 11.0686 652.1688 8.0742 695.5966 0.0684 771.4351 3.6744 778.9468 5.1138 802.8206 3.0809 833.7341 9.4437 888.6550 12.9821 893.8276 20.0700 913.8408 17.0740 918.5204 28.4075 948.3032 4.0781 984.2417 3.8200 986.8708 7.2035 1008.1532 2.3027 1022.3872 1.3189 1028.8248 11.0114 1033.8938 2.9428 1042.7089 41.8181 1073.0999 21.9932 1080.5397 9.7788 1081.0030 2.4849 1082.3494 0.1792 1102.6817 7.8747 1112.5402 30.1502 1127.3881 8.0789 1182.4090 5.5374 1194.1958 6.1025 1247.9149 13.0429 1268.8589 33.2314 1286.0137 5.1043 1298.6272 8.4374 1321.4342 14.7809 1327.3008 1.2380 1346.3770 1.9369 1381.5709 4.0612 1405.7951 22.4417 1410.3572 0.5760 1413.9518 0.8732 1438.4463 0.8247 1446.4111 3.5998 1449.0130 8.5551 1458.5129 15.9300 1474.4908 1.2023 1500.7281 1.2652 1503.9955 2.1168 1506.6350 4.5129 1512.0650 1.3556 1515.2877 4.6918 1518.7134 1.9012 1524.2800 3.5575 1525.0803 8.9206 1531.3479 6.8846 1689.5936 7.0727 1716.5200 17.8118 1720.3006 52.7473 1741.1360 3.4806 1791.7156 292.9682 2897.5462 116.8482 3016.4796 25.1577 3030.7929 10.4760 3036.1057 37.4442 3045.2729 25.8053 3050.1654 23.9314 3060.5815 10.7123 3076.6976 26.9009 3082.0165 18.4905 3085.0920 13.4214 3092.0692 18.6996 3105.8192 6.8788 3110.9216 11.3883 3123.4476 33.7244 3141.2651 10.8387 3141.5763 9.2260 3144.0464 42.0717 3151.4414 26.4781 3152.9668 29.2282 3154.7376 19.6270 3174.9869 6.3345 3250.4748 17.1862 > 0.99492 GHz 0.13116 GHz 0.12363 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$