NIST 07181217313D 1 1.00000 -982.37842 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 48 49 0 0 0 0 0 0 0 0999 V2000 -1.1949 -0.0598 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 1.1145 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 1.1139 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -0.0593 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 -1.2391 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -1.2319 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -0.1458 -0.8929 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3395 0.8616 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 0.8460 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 -0.2815 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 -0.2735 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5225 0.8665 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9205 1.9959 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5549 1.9724 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8408 0.7692 -1.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7003 1.8820 -1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1026 1.4953 -2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1233 2.6182 -1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5409 2.2407 -2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5617 3.3603 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 0.0504 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.1099 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 -0.7059 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 2.0250 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 2.0121 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -2.1636 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -2.1440 -0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 1.7991 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -1.1560 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2334 -1.1358 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4983 2.8854 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 2.8521 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3417 2.7623 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6873 2.1291 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4084 0.5930 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0672 1.2239 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8024 3.5217 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1436 2.8904 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8614 1.3375 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5213 1.9700 -3.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6309 3.6269 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5618 3.0613 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2843 4.2673 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 -1.8970 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.4992 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5045 -0.3230 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -1.5697 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 0.0759 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 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. > 2012-07-18 > 40835-94-7 > B3LYP/6-31G* > 1.9504 debye > -982.378420278 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.9604 0.1084 22.1616 0.4811 32.7527 0.1111 37.6249 0.7337 51.5683 0.1492 57.2348 0.1451 67.0373 0.2378 83.6785 0.4143 111.3793 2.2320 113.7231 0.4483 127.0425 1.2276 139.4897 0.2988 144.3564 0.0205 164.2767 1.6944 175.0499 1.6210 200.5763 6.4699 219.6274 3.6709 246.7468 0.0269 249.9360 0.3875 259.7021 1.4858 280.2252 1.4810 342.6360 1.1290 355.1595 6.8242 371.1716 2.0171 410.1755 0.0637 423.3735 2.0850 431.0681 4.1812 435.1956 0.3026 455.1305 0.5418 491.7661 1.1555 507.7897 1.7202 535.7953 0.8353 559.2836 15.0699 564.3752 49.1875 639.2626 1.9559 653.1131 0.9661 655.2221 2.5178 723.6101 2.6611 737.2302 2.4761 745.8767 4.1610 782.3443 30.1075 786.0427 0.4627 816.3869 2.9180 818.6307 3.3554 821.2119 12.0581 840.7311 25.2396 852.8568 6.9966 858.6017 52.7254 864.7345 2.4747 879.4256 0.5840 900.9717 17.7310 909.4458 8.4534 937.7491 0.4661 945.3344 19.9097 949.6896 0.8712 952.9992 1.7806 986.5398 0.2051 1002.2407 1.0910 1008.6791 5.8338 1027.5039 2.3862 1027.9156 0.3996 1030.5412 3.3173 1058.9460 80.0631 1072.2691 3.9039 1075.7637 66.9967 1079.0447 75.5217 1140.8447 23.7149 1142.6526 2.2332 1153.1234 15.2713 1154.5228 39.4892 1194.6183 15.3446 1195.6330 3.9410 1200.2669 210.9707 1203.0331 1.1013 1229.7543 54.7475 1252.2707 0.6610 1278.6861 288.4121 1286.0445 43.8124 1294.3056 461.4630 1299.1032 355.9142 1315.0517 0.1520 1316.0379 0.2998 1331.3609 26.2568 1338.5259 0.1034 1341.2584 11.4612 1345.7301 110.5863 1350.6856 0.4857 1362.0685 24.4908 1371.7673 2.4571 1421.6819 20.5650 1422.7594 5.1340 1427.5021 32.7790 1440.8547 8.3937 1448.2078 49.6722 1451.6171 45.8122 1468.4759 6.0116 1472.6532 22.0060 1514.5989 5.0667 1517.6176 0.4201 1521.0779 0.2259 1529.5871 6.2022 1530.3730 9.4361 1531.1560 6.7220 1540.6620 10.8215 1545.6415 97.4022 1548.7427 149.7272 1559.9722 6.5415 1566.2476 141.1516 1619.0562 120.9351 1620.8942 9.3554 1656.8640 21.5049 1671.2645 282.5552 1699.9333 106.9879 3008.9569 19.7095 3012.9685 39.5185 3016.9685 18.0213 3019.6426 56.0755 3030.1586 28.3843 3040.9352 0.9259 3043.1049 38.1944 3047.3289 25.3713 3049.4469 36.3732 3049.5191 47.4349 3062.5298 25.8558 3065.0089 13.1771 3095.2454 47.8930 3108.0309 78.4796 3114.0314 43.8498 3133.8493 26.1074 3140.4421 28.5157 3178.4972 14.1720 3195.3070 10.5821 3205.8947 9.2204 3208.9426 6.5446 3213.5472 10.3203 3225.7711 5.4643 3228.0069 25.6027 3228.5922 15.2924 > 1.97748 GHz 0.04735 GHz 0.04653 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$