NIST 08031215113D 1 1.00000 -292.41594 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 52.0010 30.0528 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7474 29.2948 0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 50.9867 27.8584 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9882 29.5753 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 51.8095 31.5595 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 49.7181 27.0592 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1417 32.2826 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5853 29.6644 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 52.6162 29.8828 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 51.6774 27.7439 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 51.4969 27.4218 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 49.0291 29.0510 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 49.7702 30.6440 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 50.5245 29.2706 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 51.3045 32.0078 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 51.1461 31.7057 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 49.9800 26.0246 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 49.0287 27.0233 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 49.1884 27.4985 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 52.9895 33.3584 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 53.6553 31.8996 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 53.8183 32.1524 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 3 6 1 0 5 7 1 0 1 8 1 0 1 9 1 0 3 10 1 0 3 11 1 0 4 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 6 17 1 0 6 18 1 0 6 19 1 0 7 20 1 0 7 21 1 0 7 22 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 > 4458-32-6 > B3LYP/6-31G* > 0.4568 debye > -292.415939836 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.8192 0.1124 70.9849 0.0223 110.9293 0.1566 170.8895 0.4699 217.9572 0.5180 236.6144 0.0417 271.1498 1.2520 323.6261 0.4900 353.2796 0.1242 389.1470 4.4326 419.5343 1.4787 529.0461 2.2190 763.1459 1.4881 817.3822 10.6570 827.6472 8.1923 898.8396 1.8445 908.7999 0.6489 988.2170 10.4609 1047.8576 6.3632 1070.9228 38.4121 1091.1138 10.8552 1118.3100 6.6782 1136.4407 4.8474 1148.7463 8.4255 1190.4541 16.6727 1248.8871 12.2500 1268.0540 9.2113 1302.6080 4.3123 1338.1979 7.1293 1352.4004 10.2993 1366.9524 14.9907 1408.7245 26.4502 1433.0056 9.4342 1438.8106 3.0943 1455.0563 3.3002 1486.6280 0.7608 1512.2930 0.6615 1520.0359 6.2715 1523.3136 0.3263 1527.8346 1.4918 1529.9735 5.0842 1531.0750 5.6791 1538.3503 7.2434 1543.5790 5.0424 1548.8439 6.9394 2899.1704 29.2825 2910.8938 71.0311 2927.3097 152.6827 3042.1875 27.6510 3045.9653 10.7968 3054.7722 13.9795 3056.0807 25.1759 3069.0592 35.3145 3081.9478 11.4965 3104.7159 32.8146 3109.8338 54.3300 3114.9677 38.1821 3121.0521 62.4911 3130.8022 33.4625 3144.7548 32.5893 > 5.99531 GHz 1.14961 GHz 1.04183 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$