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	hartrees
Energy at 0K	-271.656884
Energy at 298.15K
HF Energy	-271.656884
Nuclear repulsion energy	239.661746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3017	22.24
2	A₁	3093	2940	2.98
3	A₁	3066	2914	20.40
4	A₁	1872	1779	118.55
5	A₁	1514	1439	6.77
6	A₁	1480	1407	11.22
7	A₁	1431	1360	12.57
8	A₁	1366	1298	4.58
9	A₁	1132	1076	1.26
10	A₁	1035	984	2.62
11	A₁	802	762	1.46
12	A₁	414	394	0.39
13	A₁	198	188	0.60
14	A₂	3179	3021	0.00
15	A₂	3095	2941	0.00
16	A₂	1510	1435	0.00
17	A₂	1267	1204	0.00
18	A₂	1004	954	0.00
19	A₂	714	678	0.00
20	A₂	203	193	0.00
21	A₂	53	50	0.00
22	B₁	3179	3021	34.16
23	B₁	3105	2951	17.40
24	B₁	1510	1436	12.67
25	B₁	1313	1248	1.27
26	B₁	1147	1090	0.16
27	B₁	821	781	10.22
28	B₁	469	445	0.00
29	B₁	179	170	0.31
30	B₁	70	66	0.20
31	B₂	3175	3017	14.36
32	B₂	3093	2940	36.43
33	B₂	3059	2907	8.70
34	B₂	1514	1439	12.69
35	B₂	1468	1395	2.86
36	B₂	1433	1362	4.08
37	B₂	1413	1343	38.25
38	B₂	1154	1097	61.50
39	B₂	1029	978	11.62
40	B₂	988	939	12.07
41	B₂	637	605	5.62
42	B₂	317	301	13.87

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.267
C2	0.000	0.000	0.056
C3	0.000	1.294	-0.741
C4	0.000	-1.294	-0.741
C5	0.000	2.529	0.148
C6	0.000	-2.529	0.148
H7	0.873	1.279	-1.406
H8	-0.873	1.279	-1.406
H9	-0.873	-1.279	-1.406
H10	0.873	-1.279	-1.406
H11	0.000	3.441	-0.453
H12	-0.879	2.535	0.795
H13	0.879	2.535	0.795
H14	0.000	-3.441	-0.453
H15	0.879	-2.535	0.795
H16	-0.879	-2.535	0.795

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2109	2.3883	2.3883	2.7654	2.7654	3.0891	3.0891	3.0891	3.0891	3.8467	2.7240	2.7240	3.8467	2.7240	2.7240
C2	1.2109		1.5194	1.5194	2.5306	2.5306	2.1297	2.1297	2.1297	2.1297	3.4785	2.7830	2.7830	3.4785	2.7830	2.7830
C3	2.3883	1.5194		2.5877	1.5215	3.9247	1.0978	1.0978	2.7972	2.7972	2.1665	2.1616	2.1616	4.7437	4.2180	4.2180
C4	2.3883	1.5194	2.5877		3.9247	1.5215	2.7972	2.7972	1.0978	1.0978	4.7437	4.2180	4.2180	2.1665	2.1616	2.1616
C5	2.7654	2.5306	1.5215	3.9247		5.0579	2.1770	2.1770	4.2045	4.2045	1.0920	1.0918	1.0918	6.0002	5.1802	5.1802
C6	2.7654	2.5306	3.9247	1.5215	5.0579		4.2045	4.2045	2.1770	2.1770	6.0002	5.1802	5.1802	1.0920	1.0918	1.0918
H7	3.0891	2.1297	1.0978	2.7972	2.1770	4.2045		1.7458	3.0969	2.5580	2.5191	3.0812	2.5347	4.8939	4.4038	4.7394
H8	3.0891	2.1297	1.0978	2.7972	2.1770	4.2045	1.7458		2.5580	3.0969	2.5191	2.5347	3.0812	4.8939	4.7394	4.4038
H9	3.0891	2.1297	2.7972	1.0978	4.2045	2.1770	3.0969	2.5580		1.7458	4.8939	4.4038	4.7394	2.5191	3.0812	2.5347
H10	3.0891	2.1297	2.7972	1.0978	4.2045	2.1770	2.5580	3.0969	1.7458		4.8939	4.7394	4.4038	2.5191	2.5347	3.0812
H11	3.8467	3.4785	2.1665	4.7437	1.0920	6.0002	2.5191	2.5191	4.8939	4.8939		1.7753	1.7753	6.8822	6.1678	6.1678
H12	2.7240	2.7830	2.1616	4.2180	1.0918	5.1802	3.0812	2.5347	4.4038	4.7394	1.7753		1.7579	6.1678	5.3658	5.0697
H13	2.7240	2.7830	2.1616	4.2180	1.0918	5.1802	2.5347	3.0812	4.7394	4.4038	1.7753	1.7579		6.1678	5.0697	5.3658
H14	3.8467	3.4785	4.7437	2.1665	6.0002	1.0920	4.8939	4.8939	2.5191	2.5191	6.8822	6.1678	6.1678		1.7753	1.7753
H15	2.7240	2.7830	4.2180	2.1616	5.1802	1.0918	4.4038	4.7394	3.0812	2.5347	6.1678	5.3658	5.0697	1.7753		1.7579
H16	2.7240	2.7830	4.2180	2.1616	5.1802	1.0918	4.7394	4.4038	2.5347	3.0812	6.1678	5.0697	5.3658	1.7753	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.618	O1	C2	C4	121.618
C2	C3	C5	112.650	C2	C3	H7	107.837
C2	C3	H8	107.837	C2	C4	C6	112.650
C2	C4	H9	107.837	C2	C4	H10	107.837
C3	C2	C4	116.764	C3	C5	H11	110.912
C3	C5	H12	110.536	C3	C5	H13	110.536
C4	C6	H14	110.912	C4	C6	H15	110.536
C4	C6	H16	110.536	C5	C3	H7	111.410
C5	C3	H8	111.410	C6	C4	H9	111.410
C6	C4	H10	111.410	H7	C3	H8	105.338
H9	C4	H10	105.338	H11	C5	H12	108.763
H11	C5	H13	108.763	H12	C5	H13	107.230
H14	C6	H15	108.763	H14	C6	H16	108.763
H15	C6	H16	107.230

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	O	-0.447
2	C	0.428
3	C	-0.309
4	C	-0.309
5	C	-0.352
6	C	-0.352
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.117
12	H	0.139
13	H	0.139
14	H	0.117
15	H	0.139
16	H	0.139

<r²>	213.226
(<r²>)^1/2	14.602

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)