NIST 07281500203D 1 1.00000 -1100.80455 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 59 59 0 0 0 0 0 0 0 0999 V2000 -2.9037 0.4738 -3.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 0.8113 -2.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0091 -0.4911 -2.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 -2.4422 -2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 -1.1368 -3.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 0.0622 -1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 1.3429 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 0.3920 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 -0.9547 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9561 -0.5140 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 -2.1472 -1.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.0058 -3.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 0.3000 -3.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3279 0.8752 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6366 0.9739 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1504 2.4168 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4731 2.5413 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9948 3.9817 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3213 4.1145 1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8448 5.5549 1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1718 5.6816 2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 0.8245 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 0.3781 -3.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 1.1847 -1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.0300 -4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 1.3984 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6955 -0.6650 -3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.4598 -2.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 -2.5097 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 -2.5159 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4033 -3.3152 -3.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -1.0753 -4.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -0.2833 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2772 0.9933 -2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 1.4925 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 2.3267 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -0.5428 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 0.8472 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -1.0467 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -1.8476 -3.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 0.3734 -4.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6844 1.1622 -3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5457 1.4652 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4556 1.2591 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3816 0.3357 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4833 0.5611 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3909 3.0487 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2829 2.8226 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2310 1.9047 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3415 2.1439 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2362 4.6170 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1193 4.3776 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0793 3.4761 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1977 3.7247 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0883 6.1926 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9663 5.9439 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5185 6.7208 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9574 5.0812 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0733 5.3350 3.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 4 5 1 0 5 12 1 0 6 9 1 0 9 10 1 0 9 11 2 0 10 14 1 0 12 13 1 0 13 23 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 22 23 1 0 22 24 2 0 2 7 1 0 7 8 1 0 8 6 1 0 6 3 1 0 3 1 1 0 2 1 1 0 1 25 1 0 1 26 1 0 3 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 8 37 1 0 8 38 1 0 12 39 1 0 12 40 1 0 13 41 1 0 13 42 1 0 14 43 1 0 14 44 1 0 15 45 1 0 15 46 1 0 16 47 1 0 16 48 1 0 17 49 1 0 17 50 1 0 18 51 1 0 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 21 59 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. > 2015-07-28 > U322053 > B3LYP/6-31G* > 3.9635 debye > -1100.80455478 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 5.2751 0.2826 8.1267 0.1249 25.0000 0.1400 26.4652 0.7375 37.3029 0.1182 44.2815 1.2329 53.7173 0.6772 64.4618 0.4332 70.4637 0.5226 73.4702 0.8511 88.7241 0.3282 98.7736 1.6218 110.2872 0.0478 120.1309 0.5067 130.0446 0.9320 137.4638 0.6222 144.9142 2.0949 155.2617 0.0873 161.2806 0.7486 173.6447 1.4561 197.1493 1.0445 202.4092 1.9325 220.4634 1.5987 238.2155 0.5406 249.6196 0.9474 250.3177 0.0143 269.3535 2.7983 284.3035 5.7789 319.1239 2.8076 345.3322 6.8327 361.4389 1.6512 385.3454 18.8918 404.6173 1.9748 425.0327 4.6749 456.8546 2.3373 467.9651 0.4981 486.5784 0.8212 512.7353 10.9443 558.8244 3.3263 565.7965 12.3394 647.4326 3.7366 673.3427 3.5455 727.2556 7.6287 738.5013 4.7173 745.0273 0.0592 751.4820 5.6181 754.8048 18.6365 769.5887 0.9471 785.4415 5.0644 815.6612 0.1595 828.0773 0.6521 829.5513 5.1220 847.3801 0.0228 884.9498 0.0813 901.0200 0.2370 907.1823 1.9774 916.9984 6.7444 947.3623 5.8360 964.7463 13.9105 966.5956 1.4039 976.7461 24.0431 1002.9502 5.1656 1006.6501 5.3286 1016.5623 1.4117 1024.4527 11.7581 1038.9529 29.7289 1042.4224 0.0572 1047.5455 32.4398 1053.5443 2.7691 1068.7616 4.5727 1071.3643 1.4486 1073.0997 0.1840 1078.6690 19.3507 1100.4864 32.3783 1107.9073 21.0912 1115.2502 124.2273 1144.1468 28.9045 1148.6061 9.3440 1154.9811 65.4685 1191.7236 0.9151 1197.6052 272.6414 1203.7938 440.4809 1212.4697 33.4427 1228.1751 34.3135 1232.7918 0.3596 1253.2887 25.6421 1272.7857 137.9395 1273.7719 2.6107 1282.2232 2.2934 1302.4882 35.2989 1303.9638 22.3001 1312.6310 16.8997 1314.4107 23.1540 1315.9500 52.6388 1334.6199 37.8591 1337.2414 22.4439 1341.3177 1.8589 1345.8239 2.4956 1348.8885 0.0102 1352.8335 2.1590 1353.2504 6.4350 1354.4018 1.8214 1363.4003 200.5591 1380.9286 36.3155 1392.9021 3.3631 1398.0891 0.1348 1405.0139 3.9124 1423.8539 0.5499 1425.8216 56.0153 1427.7601 24.3721 1428.0658 0.3991 1437.5198 42.2247 1442.0011 3.0545 1442.6948 13.9399 1443.1223 6.5890 1477.7670 230.4773 1507.8831 2.0389 1513.4671 0.1217 1513.8224 0.0397 1514.3149 43.1789 1517.9050 0.6218 1519.5008 0.3083 1519.8581 12.8051 1522.1021 7.0742 1522.2667 9.5949 1529.0489 4.0206 1529.1938 0.9402 1530.0387 5.9752 1530.3803 4.8691 1532.2310 12.3855 1536.7761 0.3350 1542.2382 6.3962 1543.2315 5.0416 1548.0907 2.6304 1789.5599 382.5242 1833.4946 280.6415 2986.8398 20.8793 2991.5511 85.0487 3010.2027 0.5465 3013.4905 3.3215 3014.4903 0.2832 3023.4225 3.4911 3025.3709 24.0760 3029.0490 92.2503 3031.4416 46.8300 3032.8120 0.5415 3037.3123 1.8199 3042.0519 42.8419 3042.6228 11.7455 3045.5595 1.1531 3046.0093 33.5501 3052.6650 35.3659 3054.4937 20.1328 3056.1398 18.2507 3057.3385 34.5187 3061.5187 0.0438 3066.2107 21.6560 3072.5400 62.9164 3075.8806 46.0785 3082.3653 38.0040 3094.9267 16.0855 3100.3447 36.0061 3103.2507 68.0815 3106.6107 75.1419 3111.3452 50.3838 3111.6682 43.7702 3115.2800 47.0623 3122.6936 23.2155 3140.1153 26.1667 3161.0133 2.9784 3179.0818 4.0385 > 0.63714 GHz 0.04507 GHz 0.04338 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$