NIST 07091419523D 1 1.00000 -518.87594 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 2.4275 1.5880 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.5487 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 0.0428 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 0.5317 -0.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 1.7271 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 2.6836 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 1.9892 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 0.6631 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -0.4911 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 4.0922 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 5.0151 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 4.5232 -1.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 2.0242 0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 2.1006 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -0.7531 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 -1.4721 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 -0.2838 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -0.2985 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 2.4187 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -0.1556 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 -1.2931 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -0.9380 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 4.6690 -2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 5.0298 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 6.0254 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 6 10 1 0 10 11 1 0 10 12 2 0 1 3 1 0 3 2 1 0 2 4 1 0 4 5 1 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 4 8 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 7 19 1 0 9 20 1 0 9 21 1 0 9 22 1 0 11 23 1 0 11 24 1 0 11 25 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. > 2014-07-09 > R231111 > B3LYP/6-31G* > 4.4172 debye > -518.875939756 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 67.6234 5.3385 105.7512 0.0658 117.9155 0.0229 126.0913 0.0208 137.3198 4.4740 151.8670 0.1995 166.2313 0.8248 229.5292 2.4753 231.3652 1.1188 313.6949 0.9539 329.3536 1.2635 411.1811 4.1044 562.9203 4.0068 565.3758 2.5939 581.0586 0.4476 609.9062 7.0199 633.0702 5.5164 642.5554 15.6090 694.0611 3.4422 738.2527 6.1964 803.5018 14.9997 855.6267 0.1414 870.1530 1.1496 909.5733 1.3896 925.1668 1.2901 966.0633 61.5458 1008.9022 2.0619 1025.6039 10.1913 1052.2385 3.9599 1077.8432 1.2208 1090.7835 10.3104 1102.1699 4.0261 1163.3253 0.9948 1190.9498 6.5691 1194.8335 1.2495 1233.5423 8.6556 1244.0949 21.4008 1263.9736 113.6186 1318.2519 33.0030 1339.1832 21.1977 1352.9027 0.7670 1396.2227 9.0218 1417.0671 39.1054 1421.9606 37.7409 1450.2925 0.1877 1478.2011 41.1996 1498.9822 12.5838 1506.1671 8.6775 1509.9220 6.5538 1517.2240 2.5588 1523.7014 5.9141 1528.2247 2.0831 1551.8258 15.7317 1573.0807 106.6755 1618.7068 83.4106 1748.7173 190.2158 3028.2375 43.7830 3042.2201 55.0546 3045.2048 21.7585 3048.6998 5.2294 3070.3289 25.3445 3078.5358 20.2190 3103.8465 31.1634 3106.6560 13.8894 3122.8009 11.1509 3133.3194 32.5387 3134.2208 10.8820 3163.6787 15.9443 3249.1987 5.8822 > 1.39996 GHz 0.78914 GHz 0.51407 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$