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	hartrees
Energy at 0K	-231.754761
Energy at 298.15K	-231.763053
Nuclear repulsion energy	176.123392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3055	7.58
2	A'	3240	3034	18.50
3	A'	3145	2945	18.38
4	A'	3130	2931	6.67
5	A'	3115	2917	12.54
6	A'	1788	1675	74.00
7	A'	1558	1459	6.94
8	A'	1527	1430	14.21
9	A'	1514	1418	2.92
10	A'	1468	1374	4.37
11	A'	1441	1350	45.55
12	A'	1416	1326	8.82
13	A'	1230	1152	62.93
14	A'	1143	1070	0.70
15	A'	1033	968	3.24
16	A'	976	914	6.63
17	A'	791	740	2.34
18	A'	597	559	9.38
19	A'	408	382	4.19
20	A'	256	239	4.73
21	A"	3248	3042	18.16
22	A"	3217	3013	8.89
23	A"	3162	2961	8.93
24	A"	1555	1456	5.33
25	A"	1536	1439	9.35
26	A"	1321	1237	0.25
27	A"	1164	1090	0.09
28	A"	979	917	2.58
29	A"	780	730	2.57
30	A"	474	444	0.11
31	A"	219	205	0.16
32	A"	109	102	0.01
33	A"	29	28	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.032	1.654	0.000
C2	0.000	0.548	0.000
C3	0.530	-0.874	0.000
C4	-0.572	-1.920	0.000
O5	-1.204	0.788	0.000
H6	0.533	2.618	0.000
H7	1.673	1.571	0.878
H8	1.673	1.571	-0.878
H9	-0.151	-2.923	0.000
H10	-1.205	-1.808	0.877
H11	-1.205	-1.808	-0.877
H12	1.184	-0.987	-0.870
H13	1.184	-0.987	0.870

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5132	2.5776	3.9174	2.3982	1.0860	1.0903	1.0903	4.7280	4.2143	4.2143	2.7849	2.7849
C2	1.5132		1.5177	2.5329	1.2275	2.1381	2.1485	2.1485	3.4745	2.7875	2.7875	2.1247	2.1247
C3	2.5776	1.5177		1.5193	2.4020	3.4926	2.8378	2.8378	2.1596	2.1572	2.1572	1.0941	1.0941
C4	3.9174	2.5329	1.5193		2.7801	4.6706	4.2417	4.2417	1.0886	1.0875	1.0875	2.1703	2.1703
O5	2.3982	1.2275	2.4020	2.7801		2.5234	3.1080	3.1080	3.8576	2.7395	2.7395	3.0996	3.0996
H6	1.0860	2.1381	3.4926	4.6706	2.5234		1.7803	1.7803	5.5839	4.8353	4.8353	3.7656	3.7656
H7	1.0903	2.1485	2.8378	4.2417	3.1080	1.7803		1.7568	4.9288	4.4381	4.7726	3.1365	2.6038
H8	1.0903	2.1485	2.8378	4.2417	3.1080	1.7803	1.7568		4.9288	4.7726	4.4381	2.6038	3.1365
H9	4.7280	3.4745	2.1596	1.0886	3.8576	5.5839	4.9288	4.9288		1.7681	1.7681	2.5077	2.5077
H10	4.2143	2.7875	2.1572	1.0875	2.7395	4.8353	4.4381	4.7726	1.7681		1.7538	3.0715	2.5262
H11	4.2143	2.7875	2.1572	1.0875	2.7395	4.8353	4.7726	4.4381	1.7681	1.7538		2.5262	3.0715
H12	2.7849	2.1247	1.0941	2.1703	3.0996	3.7656	3.1365	2.6038	2.5077	3.0715	2.5262		1.7405
H13	2.7849	2.1247	1.0941	2.1703	3.0996	3.7656	2.6038	3.1365	2.5077	2.5262	3.0715	1.7405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.523	C1	C2	O5	121.750
C2	C1	H6	109.595	C2	C1	H7	110.166
C2	C1	H8	110.166	C2	C3	C4	113.024
C2	C3	H12	107.777	C2	C3	H13	107.777
C3	C2	O5	121.727	C3	C4	H9	110.721
C3	C4	H10	110.593	C3	C4	H11	110.593
C4	C3	H12	111.247	C4	C3	H13	111.247
H6	C1	H7	109.773	H6	C1	H8	109.773
H7	C1	H8	107.338	H9	C4	H10	108.682
H9	C4	H11	108.682	H10	C4	H11	107.478
H12	C3	H13	105.394

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

using model chemistry: MP2/6-31G**

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**

States and conformations

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