NIST 06141419103D 1 1.00000 -630.01477 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 -2.2938 -1.6116 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 -2.4161 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -1.9864 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -0.9429 -0.6963 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1359 -0.6931 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -0.2107 -1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 1.1294 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.7705 -2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 3.0094 -2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 1.2634 -3.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 0.3355 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 1.1743 -1.3766 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -2.5307 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 -1.6699 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 -3.2300 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -0.8404 -2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -0.0362 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 1.8126 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 1.0043 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 3.3442 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 0.3180 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -3.3304 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -2.9531 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -1.7692 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 5 11 1 0 11 12 2 0 3 13 1 0 3 2 2 0 2 1 1 0 1 5 2 0 5 4 1 0 3 4 1 0 1 14 1 0 2 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 1 0 9 20 1 0 11 21 1 0 13 22 1 0 13 23 1 0 13 24 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. > 2014-06-14 > R74711 > B3LYP/6-31G* > 3.2890 debye > -630.014765875 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.5117 1.1444 44.7140 0.7727 65.5466 1.1250 106.6581 0.3244 125.4009 2.9326 156.1804 0.4657 179.0464 2.2782 206.8186 5.0942 220.6938 12.0676 295.1374 1.8546 318.4836 0.3923 346.6409 1.4254 419.2707 2.9483 464.7935 15.0052 501.8455 9.7992 524.6333 21.8402 617.0462 48.4023 638.8292 0.5630 645.8850 12.9251 665.2766 3.3895 676.7644 84.6860 767.9071 8.6257 778.7486 52.9008 781.8202 33.3180 810.2755 11.4045 867.9726 0.3045 908.6067 6.2233 976.4241 0.2139 1007.5955 0.0496 1022.0823 2.7020 1066.3465 7.3419 1071.4976 23.8989 1075.1710 5.7972 1110.8167 23.7375 1173.5867 294.7962 1218.7600 14.7279 1244.3045 9.5094 1247.9789 7.4232 1305.3331 10.0993 1327.9884 23.5552 1369.9848 20.4101 1393.7883 35.8190 1414.3736 26.5833 1432.4046 85.2526 1445.2298 88.8048 1448.5219 9.3947 1478.9089 41.0041 1491.8300 5.2778 1505.1587 21.9044 1512.8541 10.6509 1534.5259 86.7221 1537.0400 26.4024 1592.5815 1.2957 1749.3239 378.5643 1841.3177 255.1670 2928.4361 141.8754 3042.6042 23.8073 3064.0278 7.3680 3090.8963 15.5111 3122.0158 7.0945 3128.4217 5.1516 3141.3848 12.4811 3178.0435 1.5879 3251.3319 4.3449 3266.5635 4.4668 3684.0599 48.1152 > 1.19899 GHz 0.52199 GHz 0.39717 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$