NIST 07251215413D 1 1.00000 -705.02090 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -0.9627 -0.9672 -0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -1.5172 0.5425 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 0.0534 0.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 1.0457 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 0.3637 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 -2.0101 -0.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -3.4155 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -3.9235 -2.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 1.9028 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 1.3743 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 0.8286 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 0.3474 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -1.3408 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 -4.0006 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 -3.5651 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 -3.8251 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -4.9780 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -3.3515 -3.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 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. > 2012-07-25 > 3741-34-2 > B3LYP/6-31G* > 2.4295 debye > -705.020900187 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.3316 1.3206 63.2639 0.6090 108.4221 4.0985 188.6495 1.8553 229.2455 1.8253 269.1290 2.5429 324.5712 3.0037 357.0756 9.9522 410.8870 15.7490 506.4294 86.0493 589.5533 11.3768 607.6828 8.8589 673.5757 119.0014 734.9038 132.7895 766.9352 66.9316 841.9835 30.9225 904.2424 16.3549 932.2607 58.0241 939.5743 15.5720 1044.6581 60.1279 1067.8850 243.4696 1088.2671 17.5493 1139.3090 6.6104 1153.9285 61.4243 1157.0181 2.1623 1239.5548 5.0679 1260.6822 5.6901 1306.8131 11.5172 1377.3614 0.6164 1399.7778 10.7767 1401.9347 10.0455 1436.0245 6.6033 1442.6856 52.0628 1514.6382 0.5105 1521.3203 6.8091 1534.6571 2.6714 1538.7613 0.8672 1545.2705 2.9051 3020.4312 42.4730 3036.7349 60.5524 3041.2777 71.0591 3044.1513 18.8763 3080.8737 7.4186 3108.8693 35.2722 3110.6437 43.5055 3122.7846 39.1200 3127.3469 36.2802 3537.6325 3.1814 > 3.70818 GHz 1.05767 GHz 0.95662 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$