NIST 07221411463D 1 1.00000 -653.04673 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 5.7115 2.0199 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 2.1393 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 1.1090 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 1.3682 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 0.4931 1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 0.3479 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 -0.5389 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 0.9417 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.0616 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 1.6475 -2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -0.6796 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -0.0655 -1.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 -0.9871 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 1.7581 -3.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -0.8990 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6997 2.6525 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 2.8455 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 1.4761 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -0.1016 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 -1.1153 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 2.0918 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -1.3632 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -2.0038 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 -0.7201 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 0.1180 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -1.1633 -3.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -1.5860 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 9 12 1 0 10 14 2 0 12 13 1 0 13 15 1 0 9 11 1 0 11 7 2 0 7 6 1 0 6 5 2 0 5 4 1 0 4 2 2 0 2 1 1 0 1 3 2 0 6 3 1 0 3 8 1 0 9 8 2 0 1 16 1 0 2 17 1 0 4 18 1 0 5 19 1 0 7 20 1 0 10 21 1 0 11 22 1 0 13 23 1 0 13 24 1 0 15 25 1 0 15 26 1 0 15 27 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. > 2014-07-22 > 19523-57-0 > B3LYP/6-31G* > 3.7988 debye > -653.046734606 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.0450 1.8915 72.4588 0.8417 87.0306 4.8574 105.2791 1.6061 128.6301 1.1612 134.7123 0.1188 212.5544 1.8975 253.3368 3.0437 257.7391 1.1723 305.4952 1.0795 325.9397 2.8082 327.3474 0.0583 411.1360 0.3586 419.7309 1.2205 448.0489 3.8491 517.8152 8.4498 530.2965 5.9049 547.9745 0.8720 559.6356 11.1291 664.3576 5.6796 681.3651 0.5105 745.4414 7.2730 762.0989 21.5951 774.6908 15.7252 786.0753 12.6080 824.0215 42.3685 849.8981 4.0589 871.6313 7.7408 875.6911 2.6657 892.7565 15.5658 949.1843 0.3607 967.9478 1.2986 987.5436 2.7077 989.5380 0.0576 1012.9355 2.4226 1063.9911 45.8845 1067.1548 20.8670 1119.1879 45.7110 1154.0316 53.1631 1188.9727 20.8297 1190.4474 4.4931 1201.9794 28.8767 1217.0857 54.9664 1259.7497 1.2869 1288.0742 85.7259 1315.9385 0.6072 1325.3599 275.9221 1371.1420 131.7675 1396.9598 6.7216 1410.0903 10.1619 1428.0027 1.7531 1454.1030 16.6183 1469.9171 30.9364 1493.1253 0.2831 1512.7239 5.1594 1514.0785 64.0066 1528.4999 2.6360 1550.0161 20.3180 1570.1589 60.0008 1609.8325 63.8457 1653.5005 60.4567 1678.2150 39.1936 1783.3126 306.4451 2943.0630 109.5108 3020.5480 38.0874 3062.3620 35.6014 3066.9983 19.7889 3138.6552 22.6948 3150.4667 21.2636 3179.1670 1.0962 3185.2545 10.1974 3191.1523 16.6749 3209.9282 30.6582 3233.6509 14.0095 3239.9412 9.4715 > 1.32639 GHz 0.38189 GHz 0.29777 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$