NIST 07181217313D 1 1.00000 -205.15612 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 11 0 0 0 0 0 0 0 0999 V2000 0.9924 0.0834 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 0.5757 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 0.5752 -1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 1.0133 -2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 0.0284 0.1037 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 0.7473 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -0.9352 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 -0.0876 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 1.5874 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 0.9768 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 0.3622 -3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 2.0456 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 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. > 2012-07-18 > 4296-15-5 > B3LYP/GENECP > 2.1236 debye > -205.156124196 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 86.3692 0.3566 106.4985 6.5429 134.7731 2.4728 236.5108 4.0282 248.8570 0.1543 411.1510 4.4117 606.8005 39.8815 778.8608 3.5898 981.9710 33.2420 992.1111 6.7758 1074.2296 0.5052 1159.7827 220.5533 1182.7446 1.1640 1214.1999 81.6585 1226.7043 4.8157 1246.5704 2.7533 1312.4492 1.3801 1430.2776 23.1757 1500.9704 8.8229 1512.4613 6.1476 1515.0583 5.5963 1532.9401 8.7269 1556.5021 1.4867 2991.5187 29.5044 3002.6386 65.2617 3032.0822 69.5008 3042.6117 48.2940 3143.2749 29.6514 3147.6208 8.9620 3219.3977 3.7345 > 18.06823 GHz 0.74229 GHz 0.72282 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$