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	hartrees
Energy at 0K	-228.116148
Energy at 298.15K	-228.124478
Nuclear repulsion energy	174.623823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3073	0.02
2	A'	3756	3067	0.79
3	A'	3600	2940	1.50
4	A'	3574	2918	1.66
5	A'	3566	2912	0.37
6	A'	2129	1739	28.86
7	A'	1835	1498	2.70
8	A'	1812	1479	4.05
9	A'	1810	1478	0.00
10	A'	1738	1419	1.81
11	A'	1706	1393	2.74
12	A'	1656	1352	1.70
13	A'	1382	1128	76.07
14	A'	1305	1065	0.63
15	A'	1178	962	2.98
16	A'	1145	935	2.73
17	A'	895	731	0.02
18	A'	635	519	12.31
19	A'	421	343	2.42
20	A'	249	204	1.87
21	A"	3759	3070	0.90
22	A"	3743	3056	0.03
23	A"	3710	3029	0.64
24	A"	1829	1493	1.51
25	A"	1811	1479	4.20
26	A"	1515	1237	0.00
27	A"	1328	1084	0.50
28	A"	1157	945	2.92
29	A"	913	745	2.96
30	A"	526	429	0.31
31	A"	211	173	0.05
32	A"	135	111	0.02
33	A"	61	49	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.105	1.638	0.000
C2	0.000	0.560	0.000
C3	0.508	-0.903	0.000
C4	-0.639	-1.928	0.000
O5	-1.185	0.844	0.000
H6	0.662	2.628	0.000
H7	1.733	1.530	0.880
H8	1.733	1.530	-0.880
H9	-0.243	-2.939	0.000
H10	-1.264	-1.802	0.879
H11	-1.264	-1.802	-0.879
H12	1.141	-1.047	-0.875
H13	1.141	-1.047	0.875

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5434	2.6100	3.9695	2.4234	1.0850	1.0864	1.0864	4.7715	4.2681	4.2681	2.8238	2.8238
C2	1.5434		1.5488	2.5689	1.2183	2.1717	2.1721	2.1721	3.5077	2.8197	2.8197	2.1559	2.1559
C3	2.6100	1.5488		1.5386	2.4324	3.5348	2.8625	2.8625	2.1704	2.1728	2.1728	1.0891	1.0891
C4	3.9695	2.5689	1.5386		2.8247	4.7386	4.2848	4.2848	1.0860	1.0856	1.0856	2.1703	2.1703
O5	2.4234	1.2183	2.4324	2.8247		2.5684	3.1240	3.1240	3.8982	2.7891	2.7891	3.1219	3.1219
H6	1.0850	2.1717	3.5348	4.7386	2.5684		1.7685	1.7685	5.6408	4.9105	4.9105	3.8081	3.8081
H7	1.0864	2.1721	2.8625	4.2848	3.1240	1.7685		1.7591	4.9652	4.4817	4.8144	3.1731	2.6439
H8	1.0864	2.1721	2.8625	4.2848	3.1240	1.7685	1.7591		4.9652	4.8144	4.4817	2.6439	3.1731
H9	4.7715	3.5077	2.1704	1.0860	3.8982	5.6408	4.9652	4.9652		1.7627	1.7627	2.5024	2.5024
H10	4.2681	2.8197	2.1728	1.0856	2.7891	4.9105	4.4817	4.8144	1.7627		1.7581	3.0706	2.5204
H11	4.2681	2.8197	2.1728	1.0856	2.7891	4.9105	4.8144	4.4817	1.7627	1.7581		2.5204	3.0706
H12	2.8238	2.1559	1.0891	2.1703	3.1219	3.8081	3.1731	2.6439	2.5024	3.0706	2.5204		1.7497
H13	2.8238	2.1559	1.0891	2.1703	3.1219	3.8081	2.6439	3.1731	2.5024	2.5204	3.0706	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.145	C1	C2	O5	122.247
C2	C1	H6	110.217	C2	C1	H7	110.162
C2	C1	H8	110.162	C2	C3	C4	112.623
C2	C3	H12	108.370	C2	C3	H13	108.370
C3	C2	O5	122.607	C3	C4	H9	110.384
C3	C4	H10	110.601	C3	C4	H11	110.601
C4	C3	H12	110.198	C4	C3	H13	110.198
H6	C1	H7	109.069	H6	C1	H8	109.069
H7	C1	H8	108.119	H9	C4	H10	108.521
H9	C4	H11	108.521	H10	C4	H11	108.138
H12	C3	H13	106.892

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

using model chemistry: HF/STO-3G

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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Number	Element	Mulliken
1	C	-0.209
2	C	0.207
3	C	-0.123
4	C	-0.176
5	O	-0.229
6	H	0.075
7	H	0.070
8	H	0.070
9	H	0.060
10	H	0.065
11	H	0.065
12	H	0.062
13	H	0.062

	x	y	z	Total
	1.816	-0.489	0.000	1.880
CHELPG
AIM
ESP

	x	y	z
x	3.896	-0.036	0.000
y	-0.036	3.600	0.000
z	0.000	0.000	2.614

<r²>	137.995
(<r²>)^1/2	11.747

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

using model chemistry: HF/STO-3G

States and conformations

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