NIST 08051422293D 1 1.00000 -889.40272 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 46 0 0 0 0 0 0 0 0999 V2000 121.2086 42.1306 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 120.1102 42.5176 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 122.4088 42.4832 1.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 121.0394 41.5995 -0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 118.7289 42.1551 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 118.4994 40.8392 1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 117.9515 42.9552 0.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 118.0875 37.3379 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 118.4600 38.2371 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 117.4622 39.3753 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 116.8548 41.1503 -2.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 117.8819 40.1370 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 117.2409 40.2956 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 127.7588 37.4299 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 127.2095 38.8464 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 125.9270 39.1137 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 125.3731 40.5313 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 124.0900 40.7928 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 123.5676 42.2095 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 120.3083 42.0177 2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 120.1513 43.5972 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 118.7843 36.4958 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 118.1206 37.8781 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 117.0785 36.9210 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 118.5461 37.6183 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 119.4520 38.6750 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 116.4751 38.9194 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 117.1777 41.5616 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 115.8728 40.6835 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 116.7309 41.9931 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 118.8406 40.6390 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 118.0726 39.3898 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 116.8322 39.7376 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 116.5703 41.1233 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 128.6749 37.2715 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 127.9949 37.2401 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 127.0295 36.6739 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 127.0133 39.0170 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 127.9754 39.5800 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 126.1219 38.9431 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 125.1594 38.3813 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 125.1771 40.6996 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 126.1419 41.2632 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 124.2774 40.6386 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 123.3119 40.0806 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 123.2991 42.3808 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 124.3029 42.9559 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 5 1 0 3 19 1 0 5 6 1 0 5 7 2 0 6 13 1 0 8 9 1 0 9 10 1 0 10 12 1 0 10 13 1 0 11 12 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 2 20 1 0 2 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 17 43 1 0 18 44 1 0 18 45 1 0 19 46 1 0 19 47 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. > 2014-08-05 > U348957 > B3LYP/6-31G* > 3.0587 debye > -889.402715649 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.8314 0.0364 18.6273 0.1102 35.1788 0.9723 37.3543 0.2004 46.6542 0.5083 55.7636 0.1570 64.3219 1.4005 67.6810 1.2405 84.5156 1.1315 97.0834 0.4491 119.0142 0.4114 126.0135 0.6311 131.7942 0.0697 143.4112 0.0741 156.0691 0.3309 196.0964 0.5508 217.7022 2.1992 223.3013 0.2987 230.7882 3.3265 250.8222 0.0316 266.6228 2.1694 267.4193 0.0871 287.5400 1.0855 300.9631 12.3603 356.5840 6.7872 386.3293 7.5843 399.3339 2.5010 410.6768 5.6148 434.9826 0.8388 466.7360 1.5121 513.1325 4.1097 569.5193 7.3728 584.0326 9.9821 625.9610 8.7483 693.3117 7.0450 741.8349 4.3464 755.9599 4.5066 768.1059 8.4850 778.2703 2.7168 788.6328 1.9968 818.1427 0.0299 833.5214 10.4326 877.0014 3.8565 898.6689 1.1793 900.7295 5.9629 905.5147 1.4080 933.0093 12.2159 958.1874 10.6357 976.9047 3.7180 997.3297 13.5022 1005.2909 2.6874 1024.0021 3.4428 1025.0899 15.4435 1038.2429 70.3045 1039.8787 0.5098 1052.6885 3.5464 1066.1739 9.0341 1071.1268 4.4616 1073.8276 9.2544 1078.4111 0.4043 1148.0210 18.2926 1148.5916 12.6693 1172.3073 111.6466 1186.3997 173.7807 1196.9124 1.2701 1208.1181 126.4345 1221.5052 225.8035 1255.9497 23.3455 1273.1006 6.3271 1283.7839 10.6146 1300.1492 58.1256 1306.7970 17.1431 1310.5370 4.0658 1324.6314 83.6876 1329.5997 18.0157 1340.8926 5.7655 1342.9362 0.8455 1349.0591 0.4751 1354.9536 4.4405 1367.0183 227.7190 1396.5285 7.6326 1402.0758 6.7472 1406.1458 2.0570 1414.9366 1.5725 1427.1159 1.3402 1429.1528 11.5099 1440.9007 3.0430 1441.1943 2.7015 1442.9943 2.0719 1446.7750 1.4523 1474.2827 27.0385 1513.9682 5.3238 1517.2005 0.2302 1518.0160 2.1031 1518.3604 2.3978 1522.5004 12.0465 1526.3293 1.3791 1528.3275 1.8922 1530.2314 5.9647 1531.2284 2.2293 1536.7165 0.6531 1539.5388 11.1092 1543.1282 2.9731 1544.1311 4.9505 1554.0014 3.7699 1816.6463 214.6022 1832.5927 248.3656 2990.3989 28.6940 3015.2384 1.0058 3019.0545 7.8091 3029.3727 62.3229 3035.5993 8.0644 3038.2994 0.3645 3041.5598 39.2566 3042.4654 17.5343 3042.5735 37.9136 3044.8646 50.0820 3047.5605 19.9160 3052.2421 9.9625 3070.6585 47.9211 3078.3570 4.5959 3087.0911 7.6696 3088.0030 12.7159 3088.8941 18.6443 3095.9411 37.1652 3099.6435 41.7916 3105.4157 30.1301 3107.2510 62.4345 3107.5197 61.2758 3112.7345 42.9574 3115.7422 45.7751 3132.1054 27.9086 3141.8005 0.9695 3145.7588 23.7683 3162.5409 6.8462 > 0.47165 GHz 0.13513 GHz 0.11794 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$