NIST 07071510443D 1 1.00000 -505.00851 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 35 0 0 0 0 0 0 0 0999 V2000 0.4169 -0.6297 -0.4912 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 0.3497 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.7269 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 2.7525 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 4.0666 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 2.7665 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 6.8814 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 6.1330 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 4.7989 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 4.0282 2.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 3.3144 2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 3.4666 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -1.5214 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -0.8099 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 0.4241 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 0.0715 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 1.6456 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 2.0066 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 3.9266 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 4.7121 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 1.7217 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 3.2074 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 7.8287 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 6.2829 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 7.1102 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 6.7727 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 5.9501 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 4.9849 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 4.1556 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5044 3.8970 3.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7073 3.6401 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 5.1055 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 3.7031 3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 2.2460 3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 4.5366 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 3.0482 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 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. > 2015-07-07 > 3529-09-7 > B3LYP/6-31G* > 1.2834 debye > -505.008509019 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.4914 0.0320 53.2592 0.0697 61.4406 0.4616 67.2910 0.3208 72.6425 0.0758 89.8674 4.9119 108.3824 0.1818 127.9370 0.4631 151.3006 0.1294 163.1489 0.3117 240.5774 2.6517 248.6217 3.8721 253.7173 25.7426 265.7688 11.6464 269.8277 5.6893 298.9009 1.8394 333.7912 7.0789 361.6269 6.0956 408.6700 0.8623 465.4070 4.3111 528.7200 8.8894 565.8794 2.1613 741.7608 4.1359 748.5650 3.3656 799.0539 0.2475 807.2219 14.0034 813.4599 1.3461 860.3963 49.9022 894.4261 97.6064 916.5923 7.4078 921.2054 0.5268 950.4733 1.0971 965.3640 2.5977 987.1568 0.7583 1001.2972 6.6014 1026.6181 4.1835 1061.9496 2.9350 1064.2537 4.0983 1074.2693 20.2006 1098.1964 50.6441 1106.3732 26.9255 1128.6122 5.0437 1137.6003 9.2810 1157.3383 10.2372 1190.5322 3.1600 1233.0911 9.1679 1242.2160 7.8041 1270.4311 4.0238 1290.2471 2.6580 1305.4020 3.1264 1310.7277 6.6413 1330.0338 9.4638 1338.7423 1.6677 1342.1689 1.7415 1345.7283 1.8605 1351.1304 12.5372 1386.7171 0.8706 1392.5701 24.0001 1400.5869 3.1052 1405.3874 0.9129 1423.5431 26.7976 1439.4692 5.6446 1441.9397 2.4341 1445.2907 3.0431 1455.2283 2.8143 1512.2109 2.2969 1516.8680 0.1675 1518.6972 0.2707 1522.8180 2.5339 1524.9673 1.5925 1529.5624 5.7915 1529.8534 6.1165 1532.5535 0.3924 1535.1911 1.0061 1542.0638 3.4706 1544.5662 1.6971 1547.2281 4.8937 1696.3639 27.9270 2925.5921 21.3790 2932.6183 106.6111 2963.6798 79.7495 3021.1592 11.5464 3022.4347 19.5803 3030.8208 6.0471 3035.8477 1.6230 3040.4823 39.2065 3042.3894 29.5453 3043.4777 79.2232 3045.7148 23.8045 3047.8066 6.0250 3063.8333 18.9583 3065.8528 5.0045 3081.9947 30.5824 3084.6176 35.2273 3090.4209 54.7925 3101.1568 47.1105 3106.9379 71.4099 3107.7500 87.1192 3110.7367 47.0265 3110.9778 43.1954 3460.2216 2.6338 3545.9237 0.8902 > 0.59645 GHz 0.52595 GHz 0.29751 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$