NIST 08061409233D 1 1.00000 -939.91110 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 41 0 0 0 0 0 0 0 1 V2000 6.0858 0.2345 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1758 -0.6583 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1672 1.2909 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9371 -0.0078 -2.6132 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 -0.5205 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 1.4397 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 0.5431 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.4832 1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -6.2967 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -5.3261 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 0.8775 -3.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 -1.9375 2.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -1.8198 2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -5.3472 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -4.9286 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -3.9046 -2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -2.1867 1.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -3.5148 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -3.7873 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -3.0808 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 -1.4528 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 1.9989 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 2.2728 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 0.6830 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 -7.3219 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 -6.3041 -3.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -6.0056 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -5.6800 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 0.5033 -4.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 0.8819 -4.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1750 1.9027 -3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 -2.5770 3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -4.6917 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -6.3652 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 -3.2133 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -3.8967 -3.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -3.5154 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -2.1818 2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -1.3657 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -3.5170 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -4.3574 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 11 1 0 5 8 1 0 8 12 1 0 8 13 2 0 9 10 1 0 10 14 1 0 10 16 1 0 12 17 1 0 14 15 1 0 15 19 1 0 17 18 1 0 18 19 1 0 19 20 2 0 1 2 1 0 2 5 2 0 5 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 2 21 1 0 3 22 1 0 6 23 1 0 7 24 1 0 9 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 14 33 1 0 14 34 1 0 16 35 1 0 16 36 1 0 16 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 18 41 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. > 2014-08-06 > U321705 > B3LYP/6-31G* > 4.0855 debye > -939.911104487 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.1812 0.1140 18.3349 0.1850 30.7557 1.5055 34.7964 0.4447 41.4196 1.0918 57.2040 3.0569 74.6399 2.2598 82.4657 1.0992 99.1151 2.0647 126.2708 2.5456 155.2803 1.3443 161.0754 0.8563 216.6851 1.4644 223.1581 1.1959 237.7212 0.1579 250.0797 1.4854 265.8959 0.3058 275.3298 2.6470 282.3966 0.9061 290.0853 11.6249 328.4593 2.5500 378.9826 2.3713 381.1735 5.2005 397.0889 6.0005 430.7423 1.8512 445.4915 5.1797 454.5622 2.0909 513.9353 7.2644 565.6457 1.7381 572.5489 6.8234 601.8776 38.0291 603.9427 15.8648 620.1839 2.8420 689.5641 21.2519 702.4126 5.9026 723.4651 23.9848 733.2404 5.6740 782.3510 100.2468 796.5637 31.2613 800.0657 6.6924 810.0587 14.0529 881.7801 19.6532 896.6209 1.3561 898.9548 1.1716 910.4225 17.1067 935.6592 5.6326 955.7113 11.4361 972.6475 1.4200 973.7595 1.4350 984.7381 2.7699 1011.1757 31.9617 1012.6390 2.1066 1038.5541 26.7805 1069.5219 10.9436 1090.5914 68.1676 1114.4821 16.0313 1125.4846 7.6679 1134.5460 1.9516 1154.4624 110.5282 1184.6604 87.0982 1184.9502 0.4242 1203.6917 135.6544 1207.6218 128.1285 1219.8506 4.7316 1222.2611 25.6641 1231.1467 48.0150 1288.9018 102.3138 1308.5781 4.6031 1328.2781 9.6746 1334.4443 183.0380 1349.7104 119.2914 1370.9329 18.0550 1372.6570 8.1011 1381.5834 265.2695 1382.4661 9.6061 1419.6300 20.6965 1431.5224 7.0407 1436.2319 35.4073 1456.6113 9.8939 1483.6996 79.7363 1488.1613 12.1624 1493.8287 35.1968 1503.6793 10.8098 1517.0700 1.4522 1519.7951 34.9168 1520.7688 0.8810 1521.5079 4.9455 1529.1508 1.3772 1534.4130 34.9496 1535.1458 0.5563 1540.3782 16.1938 1544.1799 6.6407 1635.3295 73.8427 1666.5940 37.6039 1766.3957 307.4675 1816.6178 180.3665 3015.6518 23.6088 3025.2244 54.5649 3047.7032 30.4500 3052.1018 12.4363 3054.9563 7.9612 3079.0439 40.6459 3084.2145 43.4674 3089.1137 3.9048 3101.4057 24.3678 3112.6942 29.7990 3116.6224 20.1782 3121.2961 25.8432 3125.3837 50.3372 3147.5451 9.4172 3159.1094 24.7101 3172.3204 8.9828 3192.1801 8.7388 3214.9918 9.9093 3228.0460 10.9243 3230.9503 0.4435 3551.7670 14.4593 > 0.39920 GHz 0.16235 GHz 0.13371 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$