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	hartrees
Energy at 0K	-232.564575
Energy at 298.15K
HF Energy	-232.564575
Nuclear repulsion energy	176.109742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3035	9.94
2	A'	3103	3002	20.76
3	A'	3042	2943	22.90
4	A'	3031	2933	8.22
5	A'	3009	2911	17.28
6	A'	1779	1721	164.68
7	A'	1500	1452	7.93
8	A'	1467	1420	23.42
9	A'	1451	1404	4.90
10	A'	1417	1371	5.31
11	A'	1387	1342	40.82
12	A'	1371	1327	12.35
13	A'	1188	1149	70.33
14	A'	1107	1071	1.68
15	A'	1000	968	2.10
16	A'	939	909	14.94
17	A'	759	734	3.71
18	A'	588	569	8.19
19	A'	402	389	3.72
20	A'	246	238	5.31
21	A"	3110	3009	22.53
22	A"	3082	2982	9.27
23	A"	3029	2931	7.43
24	A"	1493	1445	7.66
25	A"	1478	1430	9.02
26	A"	1286	1244	0.01
27	A"	1135	1098	0.22
28	A"	954	923	3.07
29	A"	754	730	2.84
30	A"	475	459	0.14
31	A"	200	194	0.18
32	A"	98	95	0.16
33	A"	37i	36i	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.069	1.634	0.000
C2	0.000	0.556	0.000
C3	0.500	-0.883	0.000
C4	-0.610	-1.928	0.000
O5	-1.176	0.829	0.000
H6	0.605	2.616	0.000
H7	1.711	1.532	0.877
H8	1.711	1.532	-0.877
H9	-0.189	-2.933	0.000
H10	-1.246	-1.822	0.877
H11	-1.246	-1.822	-0.877
H12	1.154	-1.005	-0.869
H13	1.154	-1.005	0.869

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5180	2.5800	3.9379	2.3849	1.0869	1.0918	1.0918	4.7371	4.2514	4.2514	2.7797	2.7797
C2	1.5180		1.5231	2.5581	1.2069	2.1469	2.1564	2.1564	3.4946	2.8247	2.8247	2.1272	2.1272
C3	2.5800	1.5231		1.5246	2.3950	3.5004	2.8405	2.8405	2.1631	2.1680	2.1680	1.0945	1.0945
C4	3.9379	2.5581	1.5246		2.8144	4.7038	4.2580	4.2580	1.0901	1.0889	1.0889	2.1722	2.1722
O5	2.3849	1.2069	2.3950	2.8144		2.5226	3.0980	3.0980	3.8896	2.7933	2.7933	3.0898	3.0898
H6	1.0869	2.1469	3.5004	4.7038	2.5226		1.7803	1.7803	5.6059	4.8881	4.8881	3.7646	3.7646
H7	1.0918	2.1564	2.8405	4.2580	3.0980	1.7803		1.7547	4.9313	4.4718	4.8037	3.1301	2.5979
H8	1.0918	2.1564	2.8405	4.2580	3.0980	1.7803	1.7547		4.9313	4.8037	4.4718	2.5979	3.1301
H9	4.7371	3.4946	2.1631	1.0901	3.8896	5.6059	4.9313	4.9313		1.7673	1.7673	2.5048	2.5048
H10	4.2514	2.8247	2.1680	1.0889	2.7933	4.8881	4.4718	4.8037	1.7673		1.7546	3.0785	2.5355
H11	4.2514	2.8247	2.1680	1.0889	2.7933	4.8881	4.8037	4.4718	1.7673	1.7546		2.5355	3.0785
H12	2.7797	2.1272	1.0945	2.1722	3.0898	3.7646	3.1301	2.5979	2.5048	3.0785	2.5355		1.7373
H13	2.7797	2.1272	1.0945	2.1722	3.0898	3.7646	2.5979	3.1301	2.5048	2.5355	3.0785	1.7373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.072	C1	C2	O5	121.721
C2	C1	H6	109.902	C2	C1	H7	110.365
C2	C1	H8	110.365	C2	C3	C4	114.144
C2	C3	H12	107.583	C2	C3	H13	107.583
C3	C2	O5	122.207	C3	C4	H9	110.537
C3	C4	H10	111.008	C3	C4	H11	111.008
C4	C3	H12	110.999	C4	C3	H13	110.999
H6	C1	H7	109.604	H6	C1	H8	109.604
H7	C1	H8	106.952	H9	C4	H10	108.406
H9	C4	H11	108.406	H10	C4	H11	107.361
H12	C3	H13	105.051

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

using model chemistry: B3LYP/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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