NIST 07101408533D 1 1.00000 -593.65720 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 26 0 0 0 0 0 0 0 0999 V2000 0.3273 1.3751 -2.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 2.4877 -2.9483 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -0.0383 -2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -0.5068 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -0.3677 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -1.0934 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -0.4340 -2.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -1.0074 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -0.1368 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 -1.6266 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4209 -0.9656 -1.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 -1.4328 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 -0.5609 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 -1.5576 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 -1.2044 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 -0.6280 -3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 0.0328 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 0.3697 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 -2.0838 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 -0.9160 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -1.9291 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2762 -0.3869 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1674 -1.9661 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -1.5281 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 1 3 1 0 13 15 2 0 15 12 1 0 12 8 2 0 8 5 1 0 5 9 2 0 13 9 1 0 5 3 1 0 3 4 1 0 4 7 2 0 7 11 1 0 11 14 2 0 14 10 1 0 10 6 2 0 8 6 1 0 4 6 1 0 3 16 1 0 7 17 1 0 9 18 1 0 10 19 1 0 11 20 1 0 12 21 1 0 13 22 1 0 14 23 1 0 15 24 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. > 2014-07-10 > 1529-40-4 > B3LYP/6-31G* > 4.0179 debye > -593.657197470 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 70.3965 1.9442 99.9801 3.9826 108.6468 1.0819 145.9279 0.4499 210.0890 0.1143 286.0806 0.0522 290.4823 4.4313 411.6955 1.1145 426.3016 3.0889 426.4667 0.5217 454.6193 1.0324 457.2163 0.2231 512.4968 0.8800 521.1284 0.0951 573.8109 0.0002 631.4285 3.8522 641.6692 3.7802 670.0540 3.3791 730.2338 0.1768 755.6979 0.1171 759.2025 79.7407 773.2835 16.4941 799.7433 0.1842 849.8955 0.9653 862.8449 1.1031 891.6485 0.1262 895.2429 0.4109 946.3328 0.0982 948.3721 1.7540 985.3976 0.0076 987.4420 0.0493 1001.7039 3.2564 1025.8581 0.5404 1055.2777 0.5660 1060.8589 3.2276 1125.7181 1.2040 1136.8322 0.0162 1182.0262 0.0973 1191.4884 0.1641 1196.4099 0.6938 1204.7695 0.3706 1205.7371 1.2530 1261.2956 3.4209 1313.2510 2.5763 1327.9502 2.1010 1335.4831 0.4525 1353.3588 3.5061 1397.1194 0.0816 1492.7964 10.4552 1499.1811 22.0747 1526.0084 8.0142 1527.9408 0.3359 1638.5099 1.3446 1643.6592 0.0116 1663.1303 0.6868 1663.2826 2.9021 2364.5417 12.4938 3020.0449 1.8522 3185.9528 4.0112 3186.9374 0.4456 3192.9600 3.0363 3194.2305 1.1561 3201.9975 1.6314 3203.1471 40.1609 3213.3595 47.2785 3213.9611 4.5980 > 0.96186 GHz 0.56646 GHz 0.37088 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$