NIST 07021416003D 1 1.00000 -775.76078 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 43 0 0 0 0 0 0 0 0999 V2000 16.4597 40.2237 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9000 40.5411 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5073 41.2890 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3818 40.2453 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0862 38.8307 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6283 39.7972 0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2717 41.7826 -0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9487 41.7251 -4.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0167 41.1241 -3.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9621 39.9772 -2.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6398 42.2022 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4983 41.8475 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5644 43.7089 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1784 41.5433 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7981 44.2024 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2273 44.5790 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1350 44.3192 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2535 44.8462 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4751 41.0606 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5521 41.3009 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7539 42.2900 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3611 40.0072 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0558 39.5020 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6496 41.2277 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7580 38.0631 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1479 38.7925 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0611 38.5828 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2640 42.5456 -4.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5798 41.4024 -5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5551 39.7253 -3.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6461 40.2338 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4070 39.0861 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9558 41.6378 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7169 43.7681 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5436 45.1909 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9364 43.5464 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1191 45.6284 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2861 44.2565 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0068 44.5212 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4240 43.3444 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0220 44.9897 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 24.2013 44.9286 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0099 45.8396 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 23.4180 44.1801 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 2 0 2 7 1 0 7 11 1 0 8 9 2 0 9 10 1 0 9 14 1 0 11 12 1 0 11 13 1 0 12 14 3 0 13 15 1 0 13 16 1 0 15 17 1 0 17 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 5 27 1 0 8 28 1 0 8 29 1 0 10 30 1 0 10 31 1 0 10 32 1 0 11 33 1 0 13 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 16 38 1 0 16 39 1 0 17 40 1 0 17 41 1 0 18 42 1 0 18 43 1 0 18 44 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. > 2014-07-02 > U299336 > B3LYP/6-31G* > 1.5535 debye > -775.760783334 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.1465 0.4445 18.7941 0.0940 27.0322 0.0361 32.4952 0.0361 45.5996 1.2388 52.8603 0.0839 60.0617 0.4108 78.0765 0.4039 110.4870 0.2177 127.8749 0.8286 166.3005 0.3150 181.9418 0.4372 191.6095 0.1013 208.5466 0.4591 223.4840 0.0918 227.4073 0.2913 232.4991 1.3178 241.2736 0.0293 253.4567 0.5663 269.2013 0.5063 274.6245 0.4974 299.1967 3.5499 303.5944 3.5927 332.5011 2.6599 353.0444 1.7769 355.9512 5.8653 371.0603 3.7356 376.9106 0.1350 390.9856 2.8160 470.6842 3.2222 528.5727 3.6034 548.0683 3.0003 562.6926 8.3024 579.0068 0.7051 588.5917 4.3574 655.9245 2.1651 741.0986 4.9441 745.5751 0.0484 752.7391 3.2997 768.6988 4.7959 790.2386 4.3215 828.8403 5.9160 876.7760 0.4930 891.7941 3.2618 920.2487 12.6841 927.4069 33.2344 936.3831 6.9365 949.3893 1.2097 952.1792 65.9834 963.3237 38.2586 981.6063 0.0779 982.9736 43.1902 1024.6922 1.2060 1041.0853 4.1732 1049.5422 2.2129 1056.8270 15.0459 1061.6206 24.3779 1062.3730 1.6325 1086.1027 1.0378 1097.5404 5.5179 1143.4894 29.2189 1158.1230 33.5949 1178.4166 462.5016 1206.9915 1.6476 1242.4330 2.1501 1263.3809 4.4487 1289.9831 0.5943 1307.0678 24.8707 1316.5583 10.8560 1323.4991 26.0043 1331.5613 38.2160 1347.7898 2.9263 1364.0575 6.3397 1382.9276 7.8280 1418.6228 34.2127 1423.2168 3.1219 1426.3438 7.9505 1429.6922 4.5109 1437.4878 5.1046 1439.3142 2.6845 1446.3152 12.9534 1458.2702 13.0898 1459.8190 0.8736 1506.5803 6.6160 1508.3361 0.0598 1511.9852 1.2434 1515.4966 0.1561 1521.3350 0.0812 1523.2803 6.4313 1523.8788 2.9197 1526.1296 2.8694 1529.5049 5.9931 1530.0499 5.0728 1533.3580 7.5631 1538.5230 1.1190 1541.8386 7.5217 1550.6107 25.0238 1696.3270 13.4696 1811.6843 191.3431 2332.8126 6.5420 3014.1160 16.6900 3036.6305 38.6077 3040.2601 35.9625 3046.0585 22.5210 3049.5112 28.5021 3049.8035 17.8012 3051.6246 11.1173 3053.2509 17.8037 3058.5963 30.4214 3060.0646 29.1611 3086.9196 7.5042 3087.9591 3.1191 3106.8273 15.4967 3111.2223 57.5986 3112.2526 12.4969 3112.4371 50.0877 3115.0418 22.0001 3122.8050 31.4476 3127.3649 39.7267 3135.4533 21.5451 3136.1546 26.3891 3138.6873 6.6758 3139.9273 18.6512 3143.3147 42.0083 3173.3551 5.1492 3259.6242 11.0237 > 0.44139 GHz 0.24523 GHz 0.18687 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$