NIST 08021407433D 1 1.00000 -766.60741 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 7.0587 4.2517 -1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5325 3.2518 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7089 3.2592 -3.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 2.1328 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4882 4.6785 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1931 1.5929 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7322 1.5379 -1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4532 6.1981 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 0.4888 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 0.4606 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -0.0686 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 -1.2975 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -1.5017 0.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 -2.1324 1.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.4248 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 -0.7571 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 4.2578 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1194 4.3034 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 2.0120 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 1.9260 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 6.5624 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 6.6061 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8102 6.5723 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 0.0384 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 0.0085 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 0.5243 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -0.3481 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 0.0186 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -1.7176 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -0.8177 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 2 0 2 4 1 0 5 8 1 0 11 12 1 0 12 13 1 0 12 14 2 0 13 15 1 0 15 16 1 0 4 6 1 0 6 9 2 0 9 11 1 0 11 10 2 0 10 7 1 0 4 7 2 0 5 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 10 25 1 0 15 26 1 0 15 27 1 0 16 28 1 0 16 29 1 0 16 30 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. > 2014-08-02 > 636-09-9 > B3LYP/6-31G* > 5.2846 debye > -766.607413018 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.9998 0.4706 48.4192 0.7670 51.0772 2.7594 52.3627 0.2730 63.2804 0.0989 89.9881 5.6381 90.2701 1.2647 111.6958 6.6662 169.5050 2.1031 171.6138 0.3082 235.2082 0.1806 241.2685 1.0403 265.7803 0.2295 297.6474 0.6017 297.9923 2.2763 362.1419 3.1142 363.0885 1.2347 421.4759 0.0259 462.5301 3.0178 472.4712 28.0036 549.7515 1.2130 603.4948 0.3688 616.0630 8.4830 649.2895 0.0333 669.7597 6.6247 694.1582 12.5300 736.7922 44.2294 789.7268 1.6058 799.3114 11.4091 828.6955 7.1655 829.4062 0.3240 868.2625 4.9411 885.8623 21.0109 939.9865 50.1550 943.7994 0.8953 985.5549 0.0651 988.5688 0.1589 1030.6598 49.7514 1044.3343 15.1260 1050.0627 8.8915 1128.0984 170.3554 1128.7229 228.8837 1134.9206 48.8072 1136.0764 31.7874 1149.2791 6.7237 1193.8828 0.9427 1197.3940 12.5956 1217.3414 8.0297 1286.3722 736.1078 1297.8092 203.6014 1331.8964 50.4584 1333.4595 33.2806 1344.8834 4.1751 1351.9405 19.0581 1420.7129 9.2618 1422.5438 0.3140 1443.9938 19.2627 1447.5107 12.2870 1449.2078 7.0770 1513.5214 4.9398 1514.2005 4.5823 1525.1594 2.4259 1525.2289 7.4101 1543.8846 7.0702 1545.1168 0.3753 1551.6494 7.7569 1617.0594 0.0698 1666.3276 0.0427 1815.3967 371.9054 1817.3166 225.8370 3059.7032 28.1796 3060.1493 30.3753 3062.2146 14.0358 3062.3135 17.6251 3111.6326 13.8744 3111.9340 9.4030 3132.5952 22.5785 3132.8522 22.1697 3147.9486 31.9630 3148.2244 26.7970 3211.0004 9.4576 3212.4047 0.2890 3227.6844 7.5492 3228.9275 0.1599 > 1.00806 GHz 0.22485 GHz 0.21864 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$