NIST 06281210063D 1 1.00000 -1318.59311 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 0.8722 0.1134 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 0.3954 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 1.6628 -2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 1.7698 -3.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 0.7551 -4.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 1.7878 -3.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 2.0062 -4.9956 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.4226 -3.5039 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 3.2067 -3.8943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 3.3095 -3.5734 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 3.2741 -5.2899 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -1.2720 0.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -1.9399 1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -1.5506 0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 1.1278 1.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 2.2926 0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 0.6928 2.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 0.0546 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 -0.5021 -0.9644 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0005 0.5324 0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 0.4249 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -0.4933 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 1.7001 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 2.5547 -1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 0.9698 -4.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 0.8130 -5.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -0.2598 -4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 15 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 M CHG 6 12 1 14 -1 15 1 17 -1 18 1 20 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-06-28 > 18273-24-0 > B3LYP/6-31G* > 2.4326 debye > -1318.59311306 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.9023 0.2468 25.3519 0.2041 39.7182 0.7793 45.1826 0.6321 72.6604 0.5162 77.9161 0.8779 98.8221 0.3639 102.9081 0.4836 136.3701 0.3536 156.4510 0.5739 162.0366 0.5972 183.9123 2.4619 206.4653 0.9499 212.8365 1.8563 225.5735 7.6881 264.9964 5.7802 284.0106 0.6144 301.3320 1.9465 328.1498 2.1904 336.5527 1.0995 357.2858 1.5792 363.8645 0.8569 369.2201 1.2393 389.9386 2.0838 402.1906 3.8006 418.5166 3.0921 522.1798 1.4191 531.1890 32.0242 558.0607 0.3227 625.6760 5.8280 638.2556 8.4091 662.4948 4.8363 673.0638 11.2662 741.7603 2.2856 755.4370 2.0718 783.4960 4.4090 808.0080 48.3352 814.2777 57.0115 852.5074 18.1632 867.1761 22.7368 896.4217 27.7477 909.4111 17.2117 929.4149 52.3041 966.8767 86.8062 984.8006 21.3637 1005.1144 55.5031 1029.0201 13.0568 1055.9968 46.7257 1074.3032 3.2812 1157.2633 12.5317 1175.2082 3.6442 1188.4836 0.8997 1253.0206 10.6837 1313.0780 8.2121 1350.6184 7.7829 1365.9411 131.5792 1371.6946 128.0274 1384.0159 0.6944 1422.1844 24.8003 1442.9614 19.0060 1443.3696 10.7857 1489.5310 11.6599 1512.6881 4.6358 1520.5491 5.5143 1535.4551 10.8170 1696.1974 334.0868 1708.8928 138.8219 1711.8576 222.1037 3103.6462 2.9005 3114.6837 2.0787 3124.0625 1.0792 3162.9952 1.2384 3177.0990 4.1800 3179.3772 0.2837 3195.0579 2.7262 > 0.59168 GHz 0.20451 GHz 0.18680 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$