NIST 07011509353D 1 1.00000 -393.09925 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 3.8536 1.0945 3.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 2.4843 4.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 3.1654 4.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 1.0528 1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 4.5031 4.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 1.8177 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4390 5.2592 5.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 1.2628 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 4.5501 5.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 1.9460 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 0.4344 4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 0.6637 3.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 3.1458 3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 2.3774 5.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 3.3412 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 2.4809 4.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 1.4447 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 0.0016 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 4.3302 5.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 5.1491 4.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 2.8821 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 1.7644 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 5.4383 4.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2465 6.2514 5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 0.2078 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 3.5842 5.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1385 4.3640 6.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4128 5.1574 5.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.4851 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9718 2.9986 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 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. > 2015-07-01 > 872-05-9 > B3LYP/6-31G* > 0.2769 debye > -393.099253966 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.7186 0.0136 34.0802 0.0221 69.2730 0.0231 84.0816 0.0078 106.1128 0.1202 119.7596 0.0155 146.4128 0.0327 214.7113 0.0244 238.1536 0.0455 272.2156 0.0617 310.9285 0.0198 327.9984 0.2005 396.9849 0.6320 436.1434 0.3751 458.0689 0.2977 491.9576 0.4928 646.4859 7.7067 727.8625 7.6424 749.6040 0.7194 786.5266 5.5286 817.0984 0.9791 856.4502 0.5345 879.2313 0.5316 908.8358 1.5950 932.6655 21.6685 939.6788 19.2118 957.6164 1.0873 989.7420 0.6476 997.3184 0.5570 1035.9836 6.1179 1044.9723 5.8025 1058.6019 0.2652 1092.0313 0.6130 1094.1138 0.6744 1113.9804 1.0456 1137.6285 1.1095 1173.7253 0.6074 1209.3558 1.1134 1238.3101 0.9333 1259.8293 0.2508 1290.5119 0.4199 1313.2101 1.1210 1326.0099 0.0565 1334.1616 2.0878 1346.4711 1.9095 1351.0088 5.4508 1370.3191 2.8698 1390.3856 3.8750 1397.6327 7.4236 1409.2227 8.8607 1414.4287 1.7847 1424.2678 3.9059 1443.1958 5.6163 1476.1672 2.0256 1507.1463 1.5273 1512.7537 0.7655 1515.8773 9.2253 1518.5737 1.4022 1519.1450 4.0415 1525.4459 1.3993 1532.9032 2.6676 1538.4360 2.9880 1540.4028 6.2073 1731.6189 7.4081 3014.0066 7.2215 3017.1219 23.8368 3019.7433 0.0985 3023.4278 23.3412 3024.7868 22.3666 3030.1092 56.1391 3036.9764 33.0939 3041.7192 37.2549 3044.4832 11.1496 3053.0657 9.8788 3058.6143 2.0791 3060.5315 20.9938 3072.7964 59.8897 3077.1257 125.5957 3081.1689 73.4086 3106.9493 48.5606 3116.3236 53.0815 3129.9308 31.9859 3154.6597 6.3031 3232.4690 24.3834 > 2.76776 GHz 0.42291 GHz 0.40770 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$