NIST 06211311243D 1 1.00000 -406.93996 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 -0.0299 -0.1021 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 0.7235 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 2.2370 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 3.0691 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 4.5773 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 5.3303 0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 8.9142 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 7.5011 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 6.7763 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -1.1772 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 0.1140 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 0.1194 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 0.4618 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 0.4529 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 2.4976 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 2.5069 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 2.8289 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.7944 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 4.8347 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 4.8607 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8382 5.0386 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 9.2095 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0039 7.1930 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 7.2179 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 7.0729 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 7.1219 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 1 11 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 20 1 0 0 0 6 9 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 9 26 1 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. > 2013-06-21 > 35161-67-2 > B3LYP/6-31G* > 1.4249 debye > -406.939964512 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.8275 0.3319 65.6008 1.3261 67.3891 0.2809 97.8120 1.5232 123.0141 3.7135 155.7263 5.0230 164.7432 1.7259 179.0560 2.9608 249.6312 0.3822 252.6474 0.0209 300.6341 17.3187 328.5551 112.3770 420.0045 13.3525 464.0506 3.5081 537.2934 3.0977 743.1402 3.0197 778.9304 0.1836 803.6948 67.8346 822.3247 8.5128 873.9942 1.4689 907.8358 1.8353 996.7979 1.5828 1014.6856 25.6380 1017.4543 3.2135 1059.5926 6.8461 1074.5397 4.6379 1086.1829 74.9753 1090.9820 21.6351 1104.9804 0.9673 1148.0567 20.3062 1158.1100 72.6766 1162.9491 4.9568 1233.8189 2.8601 1269.9774 1.8183 1288.4227 14.1979 1314.4701 0.4123 1326.9586 3.9048 1337.9618 4.0167 1341.6627 3.1184 1349.9085 1.2625 1370.0816 0.8478 1403.8632 31.3684 1422.7999 3.2608 1434.8934 4.7611 1444.3948 1.8524 1457.4312 16.4712 1513.7472 36.5071 1516.3686 0.7569 1518.7838 0.4725 1529.0689 4.7619 1531.3285 5.8592 1534.4970 2.9808 1541.0397 2.1169 1547.3951 4.5736 1555.8610 0.1521 2923.0392 65.9972 2951.1590 79.5257 3011.4607 4.1524 3016.0706 15.2660 3020.4434 62.0092 3028.5887 49.0902 3030.9634 23.1199 3039.3763 0.3396 3042.1076 33.2746 3045.3293 61.4747 3060.7742 6.6454 3080.2293 73.2655 3087.1001 58.2276 3106.7436 70.2734 3111.8297 43.7404 3460.4787 2.0081 3741.7348 10.4417 > 10.34970 GHz 0.35160 GHz 0.34574 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$