NIST 07021509553D 1 1.00000 -620.89331 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 35 0 0 0 0 0 0 0 0999 V2000 4.2005 1.9790 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 1.9996 1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 1.9585 2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 2.0155 1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 3.4936 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 1.0529 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9783 1.5069 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5928 3.8254 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0047 0.8585 2.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 3.3696 2.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 1.4035 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 1.0577 3.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 4.4739 1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 1.2608 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5233 4.1401 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 3.7439 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 0.0836 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2355 1.4083 3.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 1.4643 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 3.6444 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8361 4.8873 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 3.2556 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3137 0.5502 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5629 1.7612 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3234 0.0636 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 3.2893 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 3.6318 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 0.4233 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 2.0434 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 1.1318 3.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 4.2912 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 5.4423 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 4.5531 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 0.6159 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 2.2260 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 0.7969 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 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 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 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. > 2015-07-02 > 2044-37-3 > B3LYP/6-31G* > 1.3886 debye > -620.893306093 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.0649 0.6165 44.3903 0.8250 52.5135 2.2246 79.7984 0.6944 81.4661 0.1218 104.1639 1.2663 113.8312 0.3448 140.7467 0.4513 160.7779 0.3198 217.5320 10.1644 230.6237 17.3740 234.7649 11.3003 247.0348 20.7352 261.7185 12.4735 269.3792 11.4239 280.4765 14.8087 287.7919 35.7507 291.7617 41.8950 315.6172 7.8891 326.6544 71.3465 364.2122 1.1988 385.6424 4.4392 429.6589 8.6215 452.1613 13.9818 497.1142 2.6204 528.4425 2.8926 555.1940 9.2655 578.1641 3.5935 596.5287 5.5009 674.0057 1.0006 716.1751 7.9531 775.5001 1.4411 781.1455 1.2848 793.6605 1.9394 811.0875 8.6172 908.3768 4.7627 936.8903 15.0372 940.9442 18.9635 972.4094 40.3632 988.0022 31.5184 1028.2607 14.8800 1034.3716 0.7145 1047.6000 8.3294 1049.6159 1.4882 1064.4545 15.2352 1080.8440 4.3468 1090.0326 4.5753 1141.8822 25.9424 1167.8448 153.5552 1181.9302 20.2882 1183.8811 13.8354 1191.0307 12.0958 1197.3668 13.2179 1304.4783 6.0649 1322.5970 3.0120 1325.6919 2.4665 1332.2523 30.8206 1345.3636 6.7203 1352.7041 45.5027 1370.7697 2.2059 1389.0638 5.9206 1416.8508 14.2452 1428.2103 41.1037 1432.5020 2.5292 1437.6661 0.2132 1446.5581 7.5250 1449.4753 38.9662 1503.4704 1.7250 1508.3516 0.7265 1516.3368 1.6260 1518.4714 6.5199 1526.6648 2.5546 1531.3745 1.6624 1532.4004 4.9278 1535.0355 9.3753 1538.6784 8.9920 1539.4418 5.5737 1542.0557 2.1192 1549.0008 3.4328 2361.3176 0.1293 3031.4363 31.7289 3044.6990 23.9458 3047.4941 38.6507 3053.6049 9.9718 3054.7075 19.0038 3059.1219 29.7393 3061.4419 26.4292 3068.1639 16.1483 3088.1942 11.9000 3092.2589 11.6980 3096.7696 0.7986 3098.5159 2.6489 3108.7851 37.0902 3114.6476 26.5478 3119.2754 18.3306 3119.5241 86.0191 3122.9441 19.9027 3126.0188 48.1938 3129.0388 38.3943 3138.4804 32.9025 3733.6583 4.7195 3745.2578 4.2030 > 1.15270 GHz 0.29815 GHz 0.27517 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$