NIST 08091210373D 1 1.00000 -466.93148 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 -2.2591 0.1908 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 0.7047 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -0.6917 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 0.3419 -1.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -0.5332 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -1.0486 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -2.0078 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -1.0776 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -1.6322 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 -0.0683 -1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -1.8144 2.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -3.4688 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 0.4809 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 1.3927 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -1.0856 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 0.7475 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 -1.9148 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7854 -2.4761 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 -0.8343 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 0.2944 -2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 -0.5237 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 0.8005 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -2.0764 3.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -2.4550 2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 -0.7749 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 -4.1694 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -3.7004 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -3.6534 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 7 11 1 0 7 12 1 0 8 10 1 0 9 8 1 0 8 5 1 0 5 4 1 0 4 2 2 0 2 1 1 0 1 3 2 0 3 6 1 0 5 6 2 0 6 7 1 0 9 7 1 0 1 13 1 0 2 14 1 0 3 15 1 0 4 16 1 0 8 17 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 11 25 1 0 12 26 1 0 12 27 1 0 12 28 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. > 2012-08-09 > 2613-76-5 > B3LYP/6-31G* > 0.4488 debye > -466.931482094 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 90.2668 0.0131 106.3165 0.0093 145.0194 0.7133 222.7903 0.0040 231.1837 0.0315 237.6754 0.0287 248.5169 0.0138 282.2664 0.0354 306.8048 0.5330 323.4536 0.0858 385.2355 0.1290 400.1023 0.4020 484.7785 3.0555 508.6333 3.0364 544.6978 0.8371 550.9774 0.5939 561.0875 2.3839 597.9919 0.3737 726.4138 0.6194 759.7974 8.2293 775.7233 29.4390 784.0356 0.5869 857.7392 1.8262 887.0761 0.0592 911.0990 0.1395 926.7789 0.6356 941.3217 0.6468 956.5623 0.4242 972.6087 0.4714 980.5027 0.0061 1024.9954 0.8151 1038.8915 0.1926 1056.5147 4.0958 1074.5500 0.5142 1112.3992 3.3822 1123.4368 0.2849 1150.9179 1.5084 1185.3114 1.0188 1192.2592 0.4890 1199.5593 3.3116 1232.7366 1.2144 1253.3749 2.4485 1297.2436 4.7417 1310.5899 1.7714 1332.9938 0.9367 1344.6716 4.3198 1364.9366 8.4912 1384.0532 6.1207 1425.7840 4.4232 1436.7682 1.8401 1445.7673 1.0346 1501.1079 5.9490 1511.8924 0.3205 1515.8341 0.2639 1518.7598 8.0165 1524.7306 0.4437 1528.0190 8.6044 1531.3810 5.5497 1532.4273 4.8484 1537.7923 6.8748 1640.9739 0.2408 1661.3642 0.7958 2994.6860 20.3480 3035.9992 11.3741 3037.7318 30.9421 3042.5942 52.1401 3044.6728 29.6273 3090.5351 29.1094 3100.3166 7.6972 3107.3890 38.9997 3108.5882 48.2331 3112.6746 15.6488 3114.3154 50.1784 3115.2851 37.8399 3173.9933 5.6815 3180.1729 3.4095 3190.9643 38.8158 3204.0485 33.2036 > 1.20909 GHz 0.96107 GHz 0.62025 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$