NIST 06281210063D 1 1.00000 -704.25699 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -0.6772 -0.9528 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -0.9776 -0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 0.3361 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 1.2590 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 0.3586 0.5191 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -2.2831 0.4690 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 0.8283 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 -2.1696 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 0.5457 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.3987 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 1.6340 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 2.1186 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 0.0195 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 1.1326 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 1.6876 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 -3.0350 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -2.2943 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -2.1044 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 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. > 2012-06-28 > 13461-16-0 > B3LYP/6-31G* > 5.3989 debye > -704.256989006 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 110.1670 3.6580 115.1821 2.4013 132.1552 0.3498 177.4305 0.0096 194.6946 8.7250 237.5722 3.9047 280.4446 4.8700 299.9451 1.5456 458.8496 1.0043 513.1255 11.8377 637.3752 1.9689 639.9690 7.0918 645.7355 23.3979 856.3716 6.0350 979.1101 9.8365 990.4303 1.7836 1029.5472 5.7772 1096.2186 33.8008 1121.2045 11.9366 1153.0517 79.6894 1158.8814 21.1691 1181.4054 0.6373 1225.7321 5.8502 1249.0319 19.3111 1267.2012 73.0792 1324.2693 77.2512 1328.4266 11.3311 1367.5874 289.3645 1446.0177 38.0810 1448.0595 69.4945 1481.4565 22.9347 1485.9406 129.4646 1517.4126 5.8003 1518.1719 13.4177 1531.7051 1.0685 1539.2390 54.5831 1560.7911 37.9445 1563.5536 16.7689 2997.2592 46.6611 3004.5776 51.2329 3017.3765 155.2337 3018.5802 5.2396 3094.0062 15.3298 3094.6006 51.5787 3095.4175 44.1568 3100.9394 33.5837 3171.2924 0.3516 3171.6981 0.3972 > 1.99251 GHz 1.98546 GHz 1.02439 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$