NIST 08031215083D 1 1.00000 -425.64930 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 0.1807 -0.1270 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.6615 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 2.1774 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 3.0666 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 2.7529 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 4.5501 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 1.5567 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 0.8729 -1.8614 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 1.2364 0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 -1.2061 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 0.1511 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 0.0644 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 0.3211 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 0.4314 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 2.4776 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 2.4050 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 2.8736 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 2.6198 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 3.6025 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 5.2015 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 4.7888 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 4.8076 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 0.1548 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 6 21 1 0 6 22 1 0 8 23 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. > 2012-08-03 > 3780-58-3 > B3LYP/6-31G* > 1.2342 debye > -425.649304857 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.9120 1.5227 78.7983 0.6642 103.5191 0.3423 121.5531 0.0207 154.7922 1.0372 197.2743 0.9137 247.9666 0.4114 255.5540 0.0151 302.0568 0.5627 332.2280 1.4052 431.4432 1.2473 446.0544 2.5960 457.6317 6.4718 551.2890 23.4499 642.2046 32.9085 713.3465 109.4306 758.7348 5.7227 859.0299 4.5515 869.3309 2.1582 891.0031 4.2940 923.0189 2.3201 931.1050 6.3279 987.8659 1.1291 1031.8578 1.7198 1056.5217 0.2434 1073.5768 2.0066 1133.5756 113.3008 1140.5089 7.0233 1187.3427 23.8392 1197.1572 133.5555 1247.4410 12.9680 1300.2095 2.0707 1308.6466 6.0025 1323.5350 2.3176 1353.2987 2.7580 1373.7523 11.9881 1394.5975 2.0419 1423.3465 19.4057 1429.2019 29.4732 1443.7885 1.9115 1445.1523 1.1352 1492.8867 8.7318 1513.9770 2.7735 1524.2400 0.8896 1529.2953 9.5267 1531.7736 3.1664 1532.1940 2.4360 1540.4140 3.0139 1841.2946 221.3920 3006.5946 22.5688 3035.0078 11.8835 3036.8769 9.5920 3040.6399 34.8247 3041.1647 18.4985 3044.9809 49.6435 3056.8441 7.1475 3076.6843 10.0165 3099.0483 0.6358 3104.7907 28.8347 3107.9565 86.3468 3112.2363 36.8938 3113.1992 44.1142 3678.2641 41.7939 > 1.61091 GHz 1.17725 GHz 0.79417 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$