NIST 07291515123D 1 1.00000 -1222.15564 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 73 73 0 0 0 0 0 0 0 0999 V2000 -5.7199 -0.1558 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8956 -0.6268 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 -1.1968 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4384 -0.9890 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 -1.5585 -1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 -0.6273 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 -2.0287 -2.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3438 -0.8674 1.8652 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 0.0724 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0409 -19.7757 4.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3787 -18.6396 5.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -1.7144 2.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -3.1344 2.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -3.9978 3.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8752 -5.0984 4.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -3.7367 3.9953 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6121 -17.6521 4.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 -6.0286 4.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 -7.0525 4.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1055 -8.0896 4.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8334 -9.1587 4.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5838 -10.1812 5.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9426 -16.5154 5.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1765 -15.5241 4.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2892 -11.2751 4.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0484 -12.2841 5.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7363 -13.3978 4.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5002 -14.3963 5.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0638 0.0582 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 0.7844 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3629 -1.5069 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6667 0.1535 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 -2.1074 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2864 -1.3628 -3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0804 -0.0807 -3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 -2.3334 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 -0.6748 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 -2.9773 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9614 -2.2408 -3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -0.4445 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5797 -20.4615 5.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7603 -19.3862 3.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2960 -20.3628 4.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6911 -19.0635 6.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1443 -18.0938 5.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -1.2383 3.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1923 -1.7633 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 -3.6213 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -3.1135 3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3005 -17.2255 3.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8480 -18.1988 3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 -6.5092 5.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 -5.4631 5.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 -6.5262 3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 -7.5534 3.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 -8.5818 5.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8303 -7.5761 5.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5409 -8.6694 3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1055 -9.6827 3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8784 -10.6509 5.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3239 -9.6557 5.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2540 -16.9445 5.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7069 -15.9716 5.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8657 -15.0883 3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4159 -16.0677 3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9880 -10.8085 3.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5468 -11.8088 3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3517 -12.7356 5.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8006 -11.7501 5.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4290 -12.9491 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9828 -13.9376 3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8088 -14.8343 5.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2602 -13.8564 5.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 6 8 1 0 6 9 2 0 8 12 1 0 10 11 1 0 11 17 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 15 18 1 0 17 23 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 25 1 0 23 24 1 0 24 28 1 0 25 26 1 0 26 27 1 0 27 28 1 0 1 2 1 0 2 4 1 0 4 7 1 0 7 5 1 0 5 3 1 0 1 3 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 5 36 1 0 5 37 1 0 7 38 1 0 7 39 1 0 8 40 1 0 10 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 12 46 1 0 12 47 1 0 13 48 1 0 13 49 1 0 17 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 21 58 1 0 21 59 1 0 22 60 1 0 22 61 1 0 23 62 1 0 23 63 1 0 24 64 1 0 24 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 27 70 1 0 27 71 1 0 28 72 1 0 28 73 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. > 2015-07-29 > U321969 > B3LYP/6-31G* > 4.0522 debye > -1222.15564084 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.4275 0.0983 13.7716 0.0529 16.9695 0.2958 19.7429 0.0338 25.2946 0.3474 31.3010 0.6073 34.1055 0.4380 42.6425 0.2982 45.7106 0.5081 52.2302 0.9183 61.2781 0.0440 68.7181 0.2297 79.9829 0.1286 91.1386 1.0624 96.4376 0.3630 110.3004 1.1345 115.8187 0.3995 125.8405 0.4310 127.4376 0.0547 142.7792 0.2098 148.7578 0.2165 154.2960 0.1194 167.1947 0.4943 171.6475 0.0140 175.1143 0.0809 179.9602 2.4479 200.9080 1.6486 224.1940 0.2237 242.3989 0.2481 250.6835 0.0021 256.5561 0.6241 276.0899 1.4594 294.8938 4.6386 310.0781 6.2353 334.1812 18.7312 354.5294 1.1422 357.9886 0.7788 387.8430 2.2960 414.6627 3.0347 434.7422 0.4813 444.3648 0.3098 444.5962 1.8526 499.1412 1.8899 506.1076 0.7725 513.8436 3.3575 538.0455 6.2364 544.4300 5.5724 590.9254 43.6202 593.2488 34.1415 618.6697 20.4469 717.7326 6.4519 735.6346 28.5616 737.7346 4.4917 738.4402 3.0576 740.0350 3.9092 746.0956 0.0526 758.4502 0.8297 778.3811 0.3026 787.2776 13.5727 799.0972 0.7946 803.6399 0.1313 807.7301 0.5395 843.8093 0.3691 846.9754 0.0108 886.7348 1.7551 899.0678 5.3410 904.7133 1.3432 908.9318 1.6535 911.5134 5.6383 916.6872 5.3812 942.3227 1.1785 946.4070 3.7632 982.7336 13.7639 988.3186 0.2082 994.0985 0.0985 1003.3634 12.3420 1018.0293 4.9788 1030.3605 8.4887 1030.8876 10.6306 1035.9014 0.7691 1044.2659 4.5747 1045.4481 3.5555 1052.1686 1.4285 1058.6219 0.9914 1065.7403 1.7008 1067.4937 0.0772 1068.6385 0.0697 1070.5935 3.5227 1071.4733 0.0138 1072.1433 1.0238 1074.0479 9.0841 1078.9133 1.7588 1100.8670 0.0646 1104.0696 0.0974 1119.6271 4.7905 1128.5193 61.9395 1152.8715 5.3233 1169.0378 30.9914 1207.3596 224.0464 1210.8897 5.8662 1219.2196 212.1916 1226.5913 66.3900 1229.5575 7.1633 1230.4210 9.1521 1247.3522 12.2052 1258.4435 2.8357 1259.3073 10.3328 1272.2028 5.3432 1286.7734 0.4384 1296.8039 2.0597 1298.6291 2.0755 1307.3005 10.0194 1309.9655 47.0057 1314.8239 0.4346 1319.0733 0.3268 1329.5429 54.2482 1335.5380 0.1174 1336.9713 2.0010 1340.6819 0.1465 1343.4611 1.5955 1346.4476 0.6951 1347.2855 3.5895 1350.1020 0.0940 1352.4626 0.3773 1355.7482 2.1251 1356.3722 0.9191 1360.3522 56.4968 1371.4415 6.4918 1374.4585 61.8651 1387.0782 29.2110 1391.0659 44.4919 1395.4208 6.7742 1400.8019 0.1669 1407.7387 3.0847 1413.0786 0.5381 1421.1288 60.7062 1425.0542 9.7248 1426.2748 0.2264 1428.7624 0.3664 1429.6010 0.9043 1438.9288 37.9329 1440.7486 0.9010 1446.7507 10.6428 1491.7768 10.7791 1499.2936 50.4297 1512.3096 0.1879 1512.3866 0.1369 1513.6736 0.3417 1514.3578 2.6867 1514.6227 0.0562 1516.4945 3.3090 1517.2002 2.8421 1517.4135 0.1138 1519.3123 5.2523 1519.5608 3.2603 1521.2388 0.5263 1522.9173 12.1960 1524.2054 12.9014 1526.0786 0.1554 1529.4081 5.7354 1531.2966 0.9031 1536.3501 0.1925 1538.1658 1.2144 1540.6808 1.5057 1543.8746 0.2575 1545.9868 6.4791 1774.3278 338.1968 1813.1719 164.9088 3008.0993 0.0991 3008.8408 0.0047 3010.5025 0.7724 3010.9919 0.0837 3013.5483 0.4937 3014.1741 0.7903 3016.1384 1.7965 3016.9990 19.5623 3018.9855 3.5805 3021.3764 17.3120 3023.7479 0.2953 3027.5307 1.7262 3027.9714 30.9121 3029.5079 294.4085 3030.5361 1.7952 3031.1076 4.3650 3032.5800 4.9600 3032.9545 22.9139 3035.3300 1.3052 3038.4326 24.2183 3039.3852 0.2170 3041.1798 44.6684 3043.5675 1.7193 3047.9007 26.5326 3051.3251 25.6187 3051.7465 4.6427 3055.6783 3.1652 3059.3880 0.4106 3066.8051 11.5560 3068.9828 78.3160 3071.3328 50.5456 3073.3373 3.6694 3073.7498 21.6068 3078.2362 282.8159 3079.7373 19.5707 3081.0079 67.3968 3087.1206 32.7147 3093.9298 58.6957 3102.1138 7.1154 3102.8643 46.6031 3105.9362 70.7254 3110.3537 45.6759 3144.1573 22.9816 3156.0230 12.5649 3580.2246 15.9894 > 0.28018 GHz 0.02344 GHz 0.02201 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$