NIST 06121508173D 1 1.00000 -1100.78692 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 59 58 0 0 0 0 0 0 0 1 V2000 3.0362 23.3257 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 22.7076 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 21.8437 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2819 20.4757 -1.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8224 21.3273 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7947 20.3935 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 20.2367 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8800 18.9219 -0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4585 21.0795 -1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3449 20.8486 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2420 18.4104 -0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9898 18.7797 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3836 18.1869 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0490 18.5879 1.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8426 17.4423 -0.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3092 19.9211 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4023 18.0969 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4103 18.9967 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8568 18.5408 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8909 19.4461 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3397 18.9924 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3747 19.9075 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8242 19.4530 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8595 20.3759 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 23.9679 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 23.2210 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 22.8260 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 21.7707 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 22.2303 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 25.8465 20.9734 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6659 21.3984 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 24.7503 22.3421 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9968 20.3177 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9177 19.3782 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 18.3395 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1423 20.9228 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 22.2229 21.8661 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2008 17.3251 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7807 18.8101 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0637 19.8690 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4424 18.4334 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5123 19.8487 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4328 18.9035 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5640 18.0928 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4546 17.0724 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1897 18.9968 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2778 20.0265 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0617 18.5084 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9790 17.5108 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6813 19.4858 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7713 20.4748 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5442 18.9402 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4611 17.9676 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1678 19.9639 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2544 20.9312 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0282 19.3883 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9467 18.4326 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6545 20.4430 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7374 21.3956 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 7 1 0 5 6 1 0 6 10 1 0 7 8 1 0 7 9 2 0 8 11 1 0 10 16 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 14 17 1 0 16 24 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 5 30 1 0 5 31 1 0 5 32 1 0 6 33 1 0 6 34 1 0 8 35 1 0 10 36 1 0 10 37 1 0 11 38 1 0 11 39 1 0 12 40 1 0 12 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 18 46 1 0 18 47 1 0 19 48 1 0 19 49 1 0 20 50 1 0 20 51 1 0 21 52 1 0 21 53 1 0 22 54 1 0 22 55 1 0 23 56 1 0 23 57 1 0 24 58 1 0 24 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. > 2015-06-12 > U321040 > B3LYP/6-31G* > 2.2719 debye > -1100.78691927 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.3628 0.1786 12.7145 0.6311 20.7799 1.1256 25.2328 0.3473 31.9179 1.3957 35.4833 0.1644 43.4409 0.6309 52.2734 1.7868 59.7623 0.3371 66.8246 5.0611 72.4505 0.2219 75.1321 1.4398 82.3576 1.8931 98.5835 0.0273 104.1770 1.8459 110.2988 0.2984 116.3782 1.2193 137.1690 0.0268 145.0299 0.0807 152.6619 0.0504 164.6975 0.6197 167.7542 0.4761 172.3047 0.7603 176.3818 1.6487 224.6226 1.5279 251.6704 0.7543 253.6462 0.0114 254.5815 2.4720 307.6634 15.8634 316.3372 7.5321 335.4977 26.8726 345.6930 8.5233 354.9539 3.5678 399.5822 75.3748 410.1455 7.1784 432.6419 1.2945 445.1823 26.0121 484.8304 1.3830 504.9925 0.2110 529.7413 3.0913 553.4801 3.3514 595.3047 4.6649 669.0863 5.6311 700.9306 4.8230 716.7039 4.9690 738.4527 5.8999 739.1036 0.5194 743.7150 2.3210 755.3571 0.3253 770.1944 13.4137 776.7441 3.7345 792.5489 11.6150 810.1009 0.5525 854.3665 0.6917 899.9345 1.4443 904.7243 1.5385 909.2749 3.6094 923.3234 4.5597 950.1086 17.3582 957.5803 39.8680 970.4175 3.4519 984.5790 7.1645 992.0905 6.4043 999.0807 1.9043 1002.9180 5.9665 1017.9737 148.0561 1024.1513 3.9649 1029.8673 45.1123 1044.5598 7.0234 1047.6699 10.9737 1056.1819 2.1717 1065.5482 0.0694 1067.8568 0.9468 1072.1033 0.2618 1074.0597 0.0415 1075.9425 0.4927 1081.2548 13.8966 1105.0860 9.9439 1112.0238 3.0598 1152.2088 6.6581 1162.0546 62.0912 1192.1163 35.0163 1208.6053 293.8238 1218.4461 223.5194 1229.5816 50.0596 1231.6730 45.3621 1237.3156 1.9643 1255.4655 10.5651 1270.0607 11.4273 1278.7648 248.2043 1284.7899 6.7627 1302.9144 0.4407 1311.8454 0.6575 1317.3419 30.3546 1324.4761 10.3680 1333.6041 0.4750 1335.4647 0.6146 1337.8666 0.2213 1343.4698 1.2602 1347.6951 26.9394 1349.1887 1.5497 1351.5165 5.7084 1356.2629 1.5968 1357.2874 31.6512 1360.0925 128.7654 1369.3431 28.6027 1395.6219 5.6122 1406.2706 7.4218 1415.7934 0.4242 1425.7444 0.3379 1427.3207 0.0610 1428.8724 0.1656 1434.0110 36.3712 1441.1261 1.0603 1447.5452 28.1601 1476.7505 10.5847 1492.0551 10.7125 1505.9250 7.1054 1507.3414 6.0096 1512.7967 1.4648 1513.1905 0.0166 1514.7056 4.1203 1516.3510 0.8319 1517.3741 6.4100 1519.2018 2.5237 1522.3073 0.2101 1527.9232 1.1491 1530.0047 5.7336 1533.9024 0.2648 1539.3411 1.5232 1543.5478 0.1404 1546.1845 6.0842 1560.3690 438.6994 1734.2825 1.0852 1808.7621 247.8785 1813.4306 174.3510 3009.5748 0.2895 3010.1841 0.1657 3012.1745 0.6309 3012.9432 0.2907 3015.6992 1.4941 3016.7405 4.3831 3022.1684 0.2520 3026.9597 9.4632 3029.4395 225.8719 3030.6502 6.2451 3031.9461 7.2655 3034.9593 2.0573 3039.2681 0.5695 3041.1025 44.2899 3044.7553 2.6064 3048.9140 24.9349 3054.4178 1.7838 3060.2311 8.7181 3063.3220 7.8067 3071.3386 2.2764 3077.5480 228.2256 3083.5285 28.3840 3085.0200 32.5105 3094.8127 46.0969 3101.1830 19.0279 3105.8347 70.2872 3108.8557 2.8511 3110.3764 45.9175 3139.7936 9.9357 3141.5142 25.0381 3150.8785 10.2297 3156.6790 14.2218 3187.2746 3.8554 3238.5955 17.0557 3640.3413 34.2715 > 0.47511 GHz 0.03179 GHz 0.03068 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$