NIST 06301519473D 1 1.00000 -387.49333 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 1.0973 3.5604 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 2.5910 2.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0447 2.2045 2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 1.2959 3.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 1.5070 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 3.4080 2.3435 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 1.0367 3.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 3.6438 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 3.8641 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 4.4629 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 3.1132 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 3.0375 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 1.6661 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 2.1705 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 1.1487 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 0.6416 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 0.3125 4.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 0.5958 2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 1.9430 4.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 3.7399 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 4.5961 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 2.8723 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 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. > 2015-06-30 > 3453-99-4 > B3LYP/6-31G* > 1.9472 debye > -387.493330388 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 94.2692 0.4722 111.8466 3.0483 135.9309 5.4802 186.0659 0.4258 208.2225 0.2905 224.7939 0.8494 242.1497 2.3561 289.0746 3.4181 308.3138 2.2247 313.8477 2.9231 362.1854 1.3929 408.2196 0.8909 451.8716 0.9953 499.0252 5.9349 585.2673 2.0272 717.7150 6.7772 787.7164 3.0897 873.7358 63.5835 905.2612 7.5600 1011.3833 23.2625 1017.2505 0.0709 1065.4567 4.2367 1118.1011 102.2428 1134.3348 87.5136 1161.1334 107.8107 1183.6750 0.2081 1189.2875 19.2398 1204.0296 7.8123 1220.0608 58.8741 1235.8917 74.9297 1284.9134 44.9758 1330.3440 16.1088 1388.3017 4.6386 1434.6085 19.0240 1436.5521 5.3265 1494.8634 1.4294 1503.3106 1.2952 1507.5086 0.8590 1517.7261 0.3286 1522.0169 2.4181 1526.5065 8.6990 1530.9197 1.0928 1539.5687 2.3998 1540.5294 8.7110 1544.6753 5.0698 1548.6285 9.2272 3007.7041 42.1917 3024.6131 61.7191 3053.2548 24.5410 3064.9618 19.9200 3072.8099 3.3882 3076.2047 32.2329 3079.6773 74.7308 3100.5829 4.4490 3117.2218 46.1738 3130.9594 29.3622 3132.0170 51.3747 3132.7386 23.1268 3141.2467 26.4820 3147.3356 20.2731 > 2.54819 GHz 1.64684 GHz 1.32403 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$