NIST 07011502383D 1 1.00000 -390.67180 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 1 0 0 0 0 0999 V2000 5.9750 3.3659 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 2.7680 2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7757 3.3327 3.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 1.4681 2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 1.0058 3.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.4838 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 1.9235 3.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 2.1733 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 2.3794 2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 3.0877 2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 2.6048 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 3.8091 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7094 4.1523 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 4.2210 3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 2.9448 4.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 0.6981 1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -0.0021 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 0.9067 4.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 1.9474 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 0.4425 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 1.3985 4.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 2.8124 4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 2.5064 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 3.4056 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 2.4422 3.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 3.9793 3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 6 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 6 1 0 0 0 0 8 23 1 0 0 0 0 9 8 2 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 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. > 2015-07-01 > 5989-54-8 > B3LYP/6-31G* > 0.3168 debye > -390.671800883 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.6764 0.0736 73.7402 0.0275 165.2523 0.9959 201.1697 0.0589 224.9573 0.1557 236.1043 0.6726 318.3688 0.2365 324.2871 0.3689 373.5949 1.2506 386.8062 1.0317 425.2947 0.7974 447.3816 1.6531 453.8574 2.9393 540.3240 1.9958 575.6580 0.1959 689.1395 0.6587 699.2208 0.5507 771.2158 2.7734 820.2846 1.8045 825.9425 5.2896 886.8073 0.1500 907.5621 3.3342 921.6477 37.4123 950.2129 3.8850 974.4290 0.3099 988.7360 1.3001 1029.3468 1.2943 1035.3986 0.6659 1050.1814 1.4404 1078.2786 1.1691 1090.9372 2.7728 1101.9641 0.7700 1129.9730 3.0222 1181.3417 4.2268 1203.4137 1.5224 1232.1487 5.1816 1244.2261 5.2053 1285.4222 5.0960 1325.2882 2.8704 1363.6427 1.2156 1367.9217 1.5459 1394.6360 2.3409 1408.0604 7.3303 1419.9646 0.4059 1438.2124 3.9214 1443.6607 0.9526 1472.3930 1.4479 1507.0191 0.3247 1508.7127 11.0196 1510.3461 3.7965 1520.3242 10.3889 1522.6619 5.9243 1525.4842 10.0605 1539.1882 1.0383 1724.6144 13.1721 1754.8212 1.3357 2985.2982 21.4678 3006.8744 51.1579 3018.9652 8.4281 3025.6106 77.4172 3033.9832 24.5995 3039.8500 6.2383 3053.6175 55.7396 3066.7991 34.7655 3078.7504 34.7691 3085.4736 42.8926 3085.7519 19.9561 3118.0781 20.9548 3124.5656 25.6527 3146.8528 38.5892 3167.7976 12.3135 3245.3298 20.6405 > 2.03440 GHz 0.94624 GHz 0.86911 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$