NIST 08011422033D 1 1.00000 -847.63456 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 40 39 0 0 0 0 0 0 0 0999 V2000 0.0984 0.7344 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 1.4102 1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 -0.7199 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 1.2503 -0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 7.3779 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 6.9649 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -1.5874 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 5.4743 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -3.0418 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 -3.7172 -1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 -3.5563 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 4.7205 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8537 3.2277 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 2.8443 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 -7.4516 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -7.0534 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -5.5323 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 -5.1519 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -1.0601 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4374 8.4687 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 6.9677 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 7.0109 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 7.4391 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 7.3541 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -1.2473 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 4.9875 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 5.2030 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 2.8248 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 2.7486 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 3.2309 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 3.2165 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -8.5409 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -7.0501 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -7.0688 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -7.4967 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -7.4808 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 -5.0801 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -5.1025 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -5.5235 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 -5.5352 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 3 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 12 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 18 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 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. > 2014-08-01 > U348885 > B3LYP/6-31G* > 0.1247 debye > -847.634558672 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.5307 0.4709 16.4714 0.1151 34.3794 0.2265 39.9064 0.0355 47.5661 0.1933 54.4261 0.7776 65.4848 0.1357 76.0946 0.7811 96.1745 1.3267 103.5694 1.1743 117.0499 0.5131 124.7908 1.0341 153.4429 0.6697 171.3344 1.0514 213.1118 0.4305 217.8671 1.2080 234.9869 0.3786 239.4286 0.9141 251.6509 0.4371 295.7518 3.7475 314.2962 9.4255 324.4159 22.4894 335.8410 0.8968 364.2684 18.2199 418.5230 5.0683 446.0310 0.4943 480.6332 7.1336 535.5216 5.5065 575.4302 8.3551 654.5585 0.0286 686.3919 17.5068 743.4106 0.5563 753.3781 4.1897 771.2409 1.2818 776.2716 28.8462 802.7098 6.7081 820.4166 0.4771 838.5624 0.2975 905.4827 10.5293 912.9382 10.2388 919.6974 0.0547 920.2395 1.6213 965.3839 4.2513 980.6997 0.8944 998.1210 3.0717 1014.5256 11.1782 1018.2699 23.8690 1030.7876 50.2727 1033.1600 31.2916 1049.8203 24.1563 1055.6674 67.3830 1060.0561 42.4711 1069.8856 4.2705 1096.0961 0.9052 1114.2462 1.2954 1143.8420 35.3281 1180.5497 518.5047 1190.4206 103.7764 1211.9613 24.4592 1234.5339 0.3698 1259.8809 12.3906 1283.5779 3.6547 1293.4769 0.0537 1311.7077 100.5515 1318.0057 71.0709 1332.5460 673.0799 1335.8679 107.0917 1342.9112 0.7160 1347.2167 5.1839 1349.9911 55.1254 1351.7769 29.4789 1355.3588 20.1602 1394.4819 2.4274 1408.2015 15.8448 1433.7791 13.0486 1436.6315 0.6339 1439.7141 7.1467 1445.3371 3.5003 1509.7847 9.9045 1511.6223 2.0347 1514.6459 9.3063 1519.0210 0.0736 1522.6165 7.0331 1527.7999 5.4100 1528.9094 1.2499 1530.2309 5.9109 1537.1257 3.3502 1541.6754 4.6314 1726.8023 0.0054 1753.1108 0.5981 1793.9016 315.1009 1802.8858 0.2919 3019.9532 34.4486 3027.5344 22.9900 3044.8596 15.3046 3047.3645 35.7153 3048.4760 30.3982 3048.8640 13.6333 3057.3124 15.9318 3069.2716 10.6745 3087.1495 32.5515 3093.3750 8.6965 3094.0428 36.0582 3094.0911 6.4605 3112.6239 50.6898 3113.4412 30.9116 3116.7692 43.6246 3121.7232 35.1362 3125.4134 24.8623 3135.6221 39.3079 3143.7616 26.5614 3153.3796 21.4813 3226.0762 0.0001 3228.5949 0.0097 > 2.16518 GHz 0.07628 GHz 0.07600 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$