Benzo[a]phenazine, 12-oxide NIST 06261315303D 1 1.00000 -800.42194 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 32 0 0 0 0 0 0 0 0999 V2000 -1.8209 -0.8406 0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 -1.8859 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -0.8813 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 0.3993 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -2.1335 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 0.3850 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 1.5885 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 0.4400 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -2.0473 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -3.4270 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 1.5771 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 0.3870 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 2.8311 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 1.6626 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -0.7682 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -3.2213 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -4.5642 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 2.8654 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 -4.4714 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -0.4949 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 -3.5201 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 1.3605 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 3.7336 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6000 1.7063 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 -0.7520 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 -3.1250 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 -5.5387 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 3.8191 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -5.3679 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 4 4 0 0 0 3 1 4 0 0 0 3 6 4 0 0 0 4 7 4 0 0 0 4 8 4 0 0 0 5 3 4 0 0 0 7 11 4 0 0 0 8 14 4 0 0 0 8 20 1 0 0 0 9 5 4 0 0 0 9 16 4 0 0 0 10 5 4 0 0 0 10 21 1 0 0 0 11 6 4 0 0 0 12 6 4 0 0 0 12 15 4 0 0 0 12 22 1 0 0 0 13 7 4 0 0 0 13 23 1 0 0 0 14 18 4 0 0 0 14 24 1 0 0 0 15 9 4 0 0 0 15 25 1 0 0 0 16 19 4 0 0 0 16 26 1 0 0 0 17 10 4 0 0 0 17 27 1 0 0 0 18 13 4 0 0 0 18 28 1 0 0 0 19 17 4 0 0 0 19 29 1 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. > 2013-06-26 > 18636-87-8 > Benzo[a]phenazine, 12-oxide > B3LYP/6-31G* > 0.7987 debye > -800.421944259 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 46.1521 2.0502 68.9660 0.2465 123.6252 2.6002 166.1546 0.0053 190.5714 1.4716 210.1266 0.0131 281.9782 0.8109 314.1405 4.1887 341.0724 3.8769 365.4912 0.8689 393.4958 3.7865 416.1451 1.4725 448.4473 0.0633 469.8652 0.5952 525.1748 1.9445 531.7092 1.0503 540.9945 12.1331 559.1917 1.7254 570.9523 1.7776 574.1313 0.0813 629.1772 14.6183 649.2335 13.1599 661.9955 2.4414 692.8419 0.2591 698.5674 0.0539 762.8894 1.5051 772.6468 2.7121 773.8790 20.8469 785.4493 58.3476 796.6157 0.2609 815.1777 0.5738 847.7584 37.9290 884.3799 0.6195 894.9645 4.4324 895.6402 4.1245 919.4427 2.0992 960.5033 2.3063 976.0755 1.4144 996.1017 0.3110 999.8710 0.0003 1003.3329 0.0165 1033.2148 4.6320 1048.4877 8.6620 1084.0346 3.3332 1112.9797 5.2115 1148.4856 8.6601 1165.0502 2.4290 1181.0623 0.7827 1192.9607 1.0573 1197.9765 7.9193 1229.5011 0.6017 1246.8797 7.8771 1279.4577 8.8357 1289.3938 25.7125 1327.7510 30.6940 1345.6483 1.8152 1369.7159 17.9150 1391.4465 12.5006 1417.0793 53.4875 1444.8080 55.4183 1450.7150 1.6495 1487.0822 0.8104 1491.6946 4.6706 1529.7604 35.6970 1536.4415 6.3308 1565.3884 62.7024 1597.8951 0.8534 1617.9946 23.3264 1657.5853 11.3991 1662.6754 4.2307 1689.2484 4.1835 3182.1572 1.3142 3190.3586 4.7491 3194.5469 23.6466 3195.7990 6.4987 3209.7885 42.9175 3210.2930 14.3592 3224.3889 14.4818 3228.1350 7.4668 3259.5434 4.0443 3310.5827 10.1142 > 1.00545 GHz 0.26120 GHz 0.20734 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$