NIST 07041505113D 1 1.00000 -1514.25260 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 71 70 0 0 0 0 0 0 0 0999 V2000 86.2112 19.7987 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 85.9236 18.6251 0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 85.2078 20.7153 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 87.6472 20.3072 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 91.1093 18.5265 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 92.8280 19.1259 0.0079 Cl 0 0 0 0 0 0 0 0 0 0 0 0 90.1120 19.6772 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 88.6647 19.1635 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 85.4616 22.1312 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 84.1140 22.8400 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 84.2609 24.3671 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 82.9156 25.1051 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 83.0644 26.6317 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 81.7266 27.3829 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 81.8881 28.9084 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 80.5575 29.6724 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 80.7325 31.1964 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 79.4088 31.9722 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 79.5963 33.4947 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 78.2787 34.2808 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 78.4768 35.8020 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 77.1641 36.5962 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 77.3701 38.1164 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 76.0612 38.9163 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 76.2711 40.4359 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 74.9600 41.2287 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 87.7948 20.9336 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 87.8012 20.9761 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 91.0029 17.8721 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 91.0071 17.9273 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 90.2939 20.3336 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 90.2887 20.2798 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 88.4899 18.5507 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 88.4816 18.5050 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 86.0437 22.4191 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 86.0421 22.4008 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 83.5461 22.5078 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 83.5460 22.5181 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 84.8451 24.6844 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 84.8427 24.6757 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 82.3312 24.7929 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 82.3318 24.7965 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 83.6528 26.9395 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 83.6507 26.9371 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 81.1383 27.0797 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 81.1387 27.0779 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 82.4789 29.2083 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 82.4779 29.2110 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 79.9666 29.3769 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 79.9662 29.3708 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 81.3253 31.4890 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 81.3258 31.4956 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 78.8159 31.6833 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 78.8142 31.6743 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 80.1906 33.7812 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 80.1927 33.7905 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 77.6842 33.9972 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 77.6812 33.9864 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 79.0722 36.0837 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 79.0758 36.0947 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 76.5684 36.3166 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 76.5643 36.3048 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 77.9663 38.3949 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 77.9710 38.4066 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 75.4641 38.6399 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 75.4592 38.6280 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 76.8668 40.7123 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 76.8721 40.7242 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 75.1446 42.3091 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 74.3576 41.0002 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 74.3523 40.9885 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 9 1 0 4 8 1 0 5 6 1 0 5 7 1 0 7 8 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 13 44 1 0 14 45 1 0 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 26 70 1 0 26 71 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. > 2015-07-04 > U292318 > B3LYP/6-31G* > 3.8621 debye > -1514.25259763 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 4.3840 0.3870 9.2039 0.0750 18.1711 0.2440 22.2408 0.0416 30.8871 0.0337 36.4544 0.6868 41.5476 0.5834 43.4604 0.4569 46.8902 3.1221 55.0817 3.0459 62.6271 0.4019 71.6332 1.3410 73.4543 0.3476 87.7500 0.0596 93.3529 0.6471 96.1614 0.0752 107.3304 1.3277 114.1858 0.0425 118.1313 0.2423 122.4921 1.1502 136.3313 0.0317 140.0722 0.0707 141.6449 0.1329 144.7197 0.9890 159.5087 0.2999 162.3744 0.0003 173.4457 0.3090 177.9600 0.0099 181.3766 0.1262 181.5469 0.4543 195.5381 0.5545 217.1895 1.3172 244.2592 0.4804 253.9079 0.0013 281.7253 0.7306 319.1134 0.6827 337.6266 1.1074 385.0531 0.4723 392.4661 17.4570 406.3259 0.5663 436.1238 0.9660 473.7531 0.1550 482.6480 1.0042 518.8002 0.5725 521.6145 0.8172 547.9633 3.2845 562.6406 19.2356 648.3692 2.3174 738.0625 43.2810 738.4452 0.7046 738.7007 1.4173 739.3073 8.9818 740.8751 0.3357 745.3812 0.7421 747.2020 6.5599 754.0185 0.1054 767.5161 0.6456 786.4913 0.0294 801.3698 0.8554 813.4772 0.3288 842.2579 0.0987 858.0248 0.1622 876.6431 0.0424 905.6138 1.4942 913.4984 0.5146 922.8993 3.9775 951.7901 0.0628 983.7487 0.1821 987.0857 0.1256 988.9335 0.1094 1003.2211 0.4432 1012.1542 1.1182 1023.4397 0.0118 1028.0570 0.4448 1038.1208 15.4583 1042.4220 10.9791 1050.1470 1.1610 1051.9229 0.4709 1053.0621 0.0538 1063.6265 0.0831 1068.4180 1.3624 1068.8639 6.3327 1071.6289 2.9176 1074.1505 2.2035 1074.2897 0.1851 1075.1598 0.2735 1076.3511 3.3138 1080.1574 20.4706 1096.0992 4.5811 1097.1882 0.0425 1103.1118 20.9739 1131.0435 15.9289 1153.0685 8.7104 1157.5618 1.1036 1199.8187 233.2491 1200.1041 195.1850 1220.7484 0.0197 1226.2550 21.5371 1233.2327 0.2187 1246.9723 1.1366 1250.7419 0.1139 1268.3905 2.2234 1269.8330 0.3136 1270.7223 77.5622 1279.5533 0.4349 1289.9940 0.2269 1290.5278 0.2752 1308.2507 0.0352 1312.4320 1.7910 1324.0405 0.1898 1332.4342 0.3387 1334.3240 0.1418 1336.4235 0.3720 1337.1895 12.6007 1337.3000 122.1188 1340.0155 0.0651 1341.0745 0.2871 1346.3864 0.1522 1349.0785 0.2118 1351.4472 0.1094 1354.3964 0.0087 1355.6365 0.7706 1355.8051 0.6284 1358.3231 0.0207 1358.9450 0.0080 1375.4896 0.0285 1394.4640 2.2776 1398.5928 35.8429 1408.8825 0.1631 1419.7587 1.3119 1425.0060 0.0209 1426.4070 6.1872 1426.9542 34.6098 1427.1082 1.9003 1429.2398 0.0217 1429.5973 0.6409 1441.2069 11.8826 1444.9137 1.0194 1488.2236 9.4122 1512.7403 0.0136 1512.7922 0.0009 1514.1505 0.0334 1514.3078 0.0153 1515.3098 1.7265 1516.1700 0.0426 1516.2396 0.3222 1516.3346 0.0284 1518.0407 0.1558 1518.5828 0.0173 1520.9392 0.1776 1523.9644 0.0788 1527.4679 0.5480 1531.2135 0.0579 1531.4903 5.7237 1534.4177 5.6545 1535.0422 0.1223 1538.5591 0.0690 1541.7220 1.4240 1544.3050 0.2782 1546.1262 4.4746 1547.7300 5.2783 1841.6461 313.9929 3009.4454 0.1096 3009.6309 0.0020 3010.4396 0.0184 3010.9806 0.1826 3011.6652 0.6627 3012.6308 0.1081 3013.7441 0.1597 3014.1118 0.6268 3015.3218 2.7151 3016.7115 0.8367 3020.0420 0.9859 3023.4203 1.5422 3026.4225 3.3119 3028.4819 2.0501 3029.1390 8.8248 3029.8013 445.3079 3030.0245 0.1753 3030.1622 0.4236 3030.8292 0.0894 3032.1255 0.2103 3034.1391 0.2005 3036.7523 0.8603 3037.2638 15.2092 3040.0325 0.7409 3041.4867 43.8036 3043.6933 0.4686 3048.6445 7.3836 3049.7714 0.4814 3053.7326 42.9467 3055.7166 0.0551 3061.4998 3.6700 3063.9950 0.1894 3065.1569 27.0558 3066.9561 0.0182 3070.8728 34.2629 3072.5444 0.8052 3076.1335 15.4087 3078.7625 398.5684 3082.7280 2.3784 3101.5291 23.6718 3102.0802 71.9123 3105.8727 69.9481 3109.4224 41.9025 3110.4858 45.5879 3160.1728 16.9978 > 0.52013 GHz 0.01583 GHz 0.01540 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$