NIST 07181410493D 1 1.00000 -895.02536 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 17 0 0 0 0 0 0 0 0999 V2000 -0.2757 1.3244 -0.1437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 2.3356 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 3.1372 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 3.9184 0.6784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 5.0858 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 5.6621 -0.2334 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 7.0072 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 8.0520 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 8.8518 1.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 5.5693 -0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 3.0052 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0101 1.6501 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 2.4674 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 3.8250 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 3.4364 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 5.4286 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 7.0989 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 7.1620 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 5 6 1 0 1 2 1 0 6 7 1 0 3 4 1 0 7 8 1 0 8 9 3 0 4 5 1 0 5 10 2 0 2 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 6 16 1 0 7 17 1 0 7 18 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. > 2014-07-18 > 13991-67-8 > B3LYP/6-31G* > 5.1149 debye > -895.025356135 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.9807 4.1189 45.0104 1.2089 71.1029 4.4984 80.6521 0.6739 99.8032 8.1110 223.0722 4.6665 239.8945 7.4412 250.2582 5.7892 306.9655 7.9548 336.2498 43.3690 362.6329 9.6422 385.5189 80.6376 493.3491 44.9484 524.6704 107.7647 621.8670 3.9601 703.7377 20.1368 749.7777 31.3654 761.5905 30.9582 791.3192 7.3368 915.7702 8.4912 924.6058 14.6906 1040.1283 6.3558 1050.0277 2.8735 1075.9109 13.7918 1090.2345 1.7109 1185.4807 8.9537 1210.6931 73.2184 1259.0035 185.5848 1298.8994 101.1433 1307.8797 5.5488 1348.5919 22.3774 1390.4795 7.4302 1417.9017 3.4515 1482.1176 18.3015 1503.0424 7.2501 1516.7380 11.4446 1523.1423 15.4386 1567.0247 531.3365 1796.3602 192.7294 2367.3788 1.7276 3074.8469 20.6678 3097.7387 12.7630 3108.7238 22.3385 3136.5554 5.5325 3156.1040 1.5215 3184.5778 6.0034 3588.4743 14.5187 3604.6477 19.6747 > 4.40781 GHz 0.34703 GHz 0.34520 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$