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	hartrees
Energy at 0K	-232.489697
Energy at 298.15K
HF Energy	-232.489697
Nuclear repulsion energy	175.813654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3042	10.40
2	A'	3122	3013	21.35
3	A'	3051	2944	20.61
4	A'	3037	2930	7.57
5	A'	3015	2909	15.98
6	A'	1814	1751	132.32
7	A'	1498	1445	7.02
8	A'	1466	1414	15.42
9	A'	1449	1398	3.43
10	A'	1411	1362	3.47
11	A'	1383	1334	36.12
12	A'	1367	1319	11.04
13	A'	1187	1145	76.19
14	A'	1106	1067	1.34
15	A'	1000	965	2.46
16	A'	936	903	12.66
17	A'	759	732	2.78
18	A'	586	565	8.70
19	A'	398	384	3.95
20	A'	245	236	4.84
21	A"	3127	3018	21.18
22	A"	3096	2988	10.15
23	A"	3041	2934	9.32
24	A"	1492	1440	5.29
25	A"	1478	1426	7.71
26	A"	1280	1235	0.02
27	A"	1132	1093	0.36
28	A"	947	914	3.53
29	A"	752	725	2.74
30	A"	476	459	0.06
31	A"	193	186	0.18
32	A"	112	108	0.00
33	A"	7i	7i	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.062	1.642	0.000
C2	0.000	0.555	0.000
C3	0.508	-0.883	0.000
C4	-0.606	-1.926	0.000
O5	-1.181	0.816	0.000
H6	0.588	2.624	0.000
H7	1.709	1.545	0.880
H8	1.709	1.545	-0.880
H9	-0.191	-2.938	0.000
H10	-1.245	-1.813	0.880
H11	-1.245	-1.813	-0.880
H12	1.168	-1.005	-0.871
H13	1.168	-1.005	0.871

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5201	2.5849	3.9387	2.3903	1.0906	1.0959	1.0959	4.7479	4.2468	4.2468	2.7883	2.7883
C2	1.5201		1.5247	2.5535	1.2095	2.1513	2.1621	2.1621	3.4974	2.8161	2.8161	2.1340	2.1340
C3	2.5849	1.5247		1.5264	2.3959	3.5078	2.8480	2.8480	2.1704	2.1710	2.1710	1.0991	1.0991
C4	3.9387	2.5535	1.5264		2.8017	4.7040	4.2640	4.2640	1.0936	1.0929	1.0929	2.1803	2.1803
O5	2.3903	1.2095	2.3959	2.8017		2.5293	3.1072	3.1072	3.8822	2.7734	2.7734	3.0970	3.0970
H6	1.0906	2.1513	3.5078	4.7040	2.5293		1.7869	1.7869	5.6159	4.8809	4.8809	3.7766	3.7766
H7	1.0959	2.1621	2.8480	4.2640	3.1072	1.7869		1.7594	4.9476	4.4726	4.8061	3.1400	2.6069
H8	1.0959	2.1621	2.8480	4.2640	3.1072	1.7869	1.7594		4.9476	4.8061	4.4726	2.6069	3.1400
H9	4.7479	3.4974	2.1704	1.0936	3.8822	5.6159	4.9476	4.9476		1.7746	1.7746	2.5179	2.5179
H10	4.2468	2.8161	2.1710	1.0929	2.7734	4.8809	4.4726	4.8061	1.7746		1.7591	3.0885	2.5447
H11	4.2468	2.8161	2.1710	1.0929	2.7734	4.8809	4.8061	4.4726	1.7746	1.7591		2.5447	3.0885
H12	2.7883	2.1340	1.0991	2.1803	3.0970	3.7766	3.1400	2.6069	2.5179	3.0885	2.5447		1.7413
H13	2.7883	2.1340	1.0991	2.1803	3.0970	3.7766	2.6069	3.1400	2.5179	2.5447	3.0885	1.7413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.194	C1	C2	O5	121.839
C2	C1	H6	109.894	C2	C1	H7	110.434
C2	C1	H8	110.434	C2	C3	C4	113.631
C2	C3	H12	107.741	C2	C3	H13	107.741
C3	C2	O5	121.967	C3	C4	H9	110.788
C3	C4	H10	110.875	C3	C4	H11	110.875
C4	C3	H12	111.243	C4	C3	H13	111.243
H6	C1	H7	109.622	H6	C1	H8	109.622
H7	C1	H8	106.782	H9	C4	H10	108.503
H9	C4	H11	108.503	H10	C4	H11	107.178
H12	C3	H13	104.774

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

using model chemistry: B3LYP/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: B3LYP/6-31G(2df,p)

States and conformations

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