NIST 07011523593D 1 1.00000 -470.49288 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 34 33 0 0 0 0 0 0 0 0999 V2000 8.4294 2.2647 3.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9220 1.9807 2.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5419 1.0347 2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8166 3.2102 3.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2733 2.9385 2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2494 3.0283 3.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 2.3710 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 2.2322 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 3.3456 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0445 1.2565 3.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 3.2093 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 3.5102 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1238 3.0842 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2716 2.6298 4.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0814 1.6186 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 1.1656 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8981 0.2159 3.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6734 0.6868 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6851 3.5607 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4755 4.0283 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5226 2.6309 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2846 2.8099 3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0503 3.3282 4.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 1.3863 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 2.7102 3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 1.8922 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8193 3.2243 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 4.3255 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 3.0013 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9131 1.6107 4.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 0.2862 3.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8857 2.8185 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 3.3438 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 3.8975 2.8120 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 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 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. > 2015-07-01 > 5876-87-9 > B3LYP/6-31G* > 0.0940 debye > -470.492879617 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.8826 0.0740 32.1548 0.0337 40.3378 0.0019 68.5165 0.0316 79.1100 0.0048 97.8190 0.0314 121.0188 0.0193 127.4756 0.0271 136.5436 0.0154 142.6848 0.0227 180.4766 0.0097 236.0062 0.0261 297.1429 0.0555 299.2374 0.4176 358.6391 0.4531 408.1018 0.4799 444.5289 0.0391 448.6977 1.9936 515.8671 0.5099 654.3575 16.3186 660.0460 1.0487 736.8082 4.7312 746.8588 0.8514 771.7371 0.4176 798.4875 1.1682 884.0282 3.7709 889.6888 0.6525 933.2788 0.0138 936.6579 1.5071 937.2071 71.3092 944.2825 0.6058 974.5293 0.2827 993.0097 2.2530 1027.4742 1.2534 1035.3799 1.6670 1036.5668 14.0524 1038.9387 1.4956 1052.8395 3.4994 1058.0492 0.0554 1065.0643 2.9509 1085.3582 2.8481 1091.0960 0.4062 1123.8849 0.7211 1198.8317 0.0592 1219.5816 2.4597 1219.7379 0.5456 1268.2198 0.7844 1270.2051 5.3427 1293.9271 1.1564 1309.0896 0.4635 1329.8876 1.1064 1332.2920 0.0647 1338.7392 1.2442 1341.7816 0.1237 1344.7337 0.7551 1350.9046 0.0160 1356.6474 1.2433 1363.8213 1.4919 1403.5749 2.8727 1404.2718 0.3619 1424.1044 0.1745 1426.8242 8.0439 1475.5251 0.6739 1475.8151 0.7217 1509.1918 3.3721 1509.9722 0.4397 1513.8237 1.0384 1514.7242 0.2353 1522.0770 0.4555 1523.3769 0.0423 1538.3243 2.3417 1540.4556 3.0675 1733.3250 19.8430 1733.3592 1.3210 3008.9592 10.6881 3009.4300 23.3400 3012.6133 0.5678 3016.8875 0.0466 3017.5008 3.0956 3018.5036 7.1789 3028.1798 96.5088 3028.5389 70.5044 3039.3656 0.0965 3044.7867 11.1619 3050.3909 0.4349 3052.3729 19.2663 3064.0871 15.2734 3064.8836 5.1760 3080.5669 159.8379 3081.6380 83.1082 3134.5361 25.2012 3134.6751 35.3754 3154.7416 8.7519 3154.9067 6.8878 3232.6448 24.2635 3232.9613 23.6507 > 3.15671 GHz 0.18489 GHz 0.17904 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$