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	hartrees
Energy at 0K	-231.883285
Energy at 298.15K	-231.891564
Nuclear repulsion energy	176.411273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3054	4.43
2	A'	3215	3036	11.97
3	A'	3121	2948	14.16
4	A'	3107	2934	4.31
5	A'	3095	2923	9.23
6	A'	1791	1691	84.29
7	A'	1527	1442	7.77
8	A'	1493	1410	17.08
9	A'	1479	1397	3.76
10	A'	1433	1354	4.71
11	A'	1408	1330	51.64
12	A'	1384	1307	8.87
13	A'	1207	1140	60.90
14	A'	1124	1062	0.69
15	A'	1020	963	4.16
16	A'	955	902	6.60
17	A'	781	738	2.83
18	A'	590	557	8.86
19	A'	400	378	4.06
20	A'	250	236	4.65
21	A"	3221	3042	10.77
22	A"	3193	3016	4.15
23	A"	3142	2967	4.77
24	A"	1523	1439	6.61
25	A"	1505	1421	9.00
26	A"	1297	1225	0.02
27	A"	1140	1077	0.21
28	A"	958	905	3.76
29	A"	761	719	2.85
30	A"	476	450	0.03
31	A"	213	201	0.15
32	A"	119	113	0.01
33	A"	41	38	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.046	1.642	0.000
C2	0.000	0.548	0.000
C3	0.525	-0.876	0.000
C4	-0.591	-1.910	0.000
O5	-1.192	0.793	0.000
H6	0.561	2.617	0.000
H7	1.688	1.549	0.879
H8	1.688	1.549	-0.879
H9	-0.185	-2.922	0.000
H10	-1.226	-1.789	0.877
H11	-1.226	-1.789	-0.877
H12	1.179	-0.992	-0.871
H13	1.179	-0.992	0.871

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5137	2.5716	3.9111	2.3930	1.0881	1.0922	1.0922	4.7270	4.2074	4.2074	2.7780	2.7780
C2	1.5137		1.5174	2.5278	1.2165	2.1436	2.1499	2.1499	3.4745	2.7808	2.7808	2.1261	2.1261
C3	2.5716	1.5174		1.5212	2.3939	3.4928	2.8290	2.8290	2.1653	2.1604	2.1604	1.0955	1.0955
C4	3.9111	2.5278	1.5212		2.7686	4.6709	4.2340	4.2340	1.0903	1.0896	1.0896	2.1757	2.1757
O5	2.3930	1.2165	2.3939	2.7686		2.5296	3.1038	3.1038	3.8485	2.7271	2.7271	3.0926	3.0926
H6	1.0881	2.1436	3.4928	4.6709	2.5296		1.7836	1.7836	5.5884	4.8345	4.8345	3.7635	3.7635
H7	1.0922	2.1499	2.8290	4.2340	3.1038	1.7836		1.7572	4.9257	4.4303	4.7656	3.1267	2.5913
H8	1.0922	2.1499	2.8290	4.2340	3.1038	1.7836	1.7572		4.9257	4.7656	4.4303	2.5913	3.1267
H9	4.7270	3.4745	2.1653	1.0903	3.8485	5.5884	4.9257	4.9257		1.7709	1.7709	2.5183	2.5183
H10	4.2074	2.7808	2.1604	1.0896	2.7271	4.8345	4.4303	4.7656	1.7709		1.7548	3.0780	2.5332
H11	4.2074	2.7808	2.1604	1.0896	2.7271	4.8345	4.7656	4.4303	1.7709	1.7548		2.5332	3.0780
H12	2.7780	2.1261	1.0955	2.1757	3.0926	3.7635	3.1267	2.5913	2.5183	3.0780	2.5332		1.7420
H13	2.7780	2.1261	1.0955	2.1757	3.0926	3.7635	2.5913	3.1267	2.5183	2.5332	3.0780	1.7420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.076	C1	C2	O5	122.074
C2	C1	H6	109.874	C2	C1	H7	110.127
C2	C1	H8	110.127	C2	C3	C4	112.587
C2	C3	H12	107.822	C2	C3	H13	107.822
C3	C2	O5	121.850	C3	C4	H9	110.947
C3	C4	H10	110.598	C3	C4	H11	110.598
C4	C3	H12	111.464	C4	C3	H13	111.464
H6	C1	H7	109.783	H6	C1	H8	109.783
H7	C1	H8	107.106	H9	C4	H10	108.659
H9	C4	H11	108.659	H10	C4	H11	107.273
H12	C3	H13	105.322

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)