NIST 06191411073D 1 1.00000 -935.65440 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.2890 1.8715 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 0.6225 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 2.0744 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 -0.4705 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2738 0.5139 -0.3256 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -0.2294 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 -1.8316 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 1.0168 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7821 -0.4771 0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9215 1.4201 -0.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 -3.1467 0.5211 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9827 2.6614 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 3.0462 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.0422 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 -2.1826 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 -1.7983 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 1.1551 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 4 7 1 0 5 9 2 0 5 10 2 0 7 11 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 1 12 1 0 3 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 17 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. > 2014-06-19 > 612-23-7 > B3LYP/6-31G* > 3.7158 debye > -935.654398683 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.9210 1.0056 98.6343 0.2915 155.5114 5.0270 187.5684 4.4212 226.8809 1.1962 250.2703 0.2682 334.5672 2.6414 386.7860 1.9640 439.4435 0.3480 488.9203 4.2642 553.8721 3.2087 583.2209 3.0675 685.3752 4.3436 692.1234 2.3107 738.5137 63.8740 743.4682 49.8641 806.8628 11.1366 813.5753 12.8303 872.7077 41.4675 885.2365 1.0853 951.9443 1.7795 984.2696 3.4691 1009.0190 0.3569 1081.1533 2.3025 1096.8556 11.3238 1172.5826 15.4702 1195.2837 7.7642 1214.9314 6.2076 1223.1073 1.6084 1294.8744 7.8974 1327.3397 18.0885 1361.1323 56.4451 1394.9760 232.7543 1472.4477 1.8609 1491.5629 9.4341 1521.7606 6.2281 1616.4294 146.3264 1636.9404 63.5453 1671.0923 63.6362 3137.7679 7.1156 3191.7838 0.2576 3202.0944 4.3112 3218.9296 12.5061 3243.8087 1.2615 3256.1304 2.2395 > 1.29563 GHz 0.77618 GHz 0.48986 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$