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	hartrees
Energy at 0K	-271.570123
Energy at 298.15K
HF Energy	-271.259593
Nuclear repulsion energy	238.907474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3140	33.78
2	A₁	3068	3068	2.05
3	A₁	3046	3046	28.14
4	A₁	1776	1776	103.46
5	A₁	1516	1516	6.50
6	A₁	1479	1479	15.86
7	A₁	1431	1431	11.20
8	A₁	1363	1363	6.48
9	A₁	1125	1125	1.83
10	A₁	1028	1028	1.96
11	A₁	788	788	1.62
12	A₁	409	409	0.53
13	A₁	196	196	0.52
14	A₂	3147	3147	0.00
15	A₂	3067	3067	0.00
16	A₂	1509	1509	0.00
17	A₂	1274	1274	0.00
18	A₂	1010	1010	0.00
19	A₂	720	720	0.00
20	A₂	208	208	0.00
21	A₂	22i	22i	0.00
22	B₁	3147	3147	50.29
23	B₁	3078	3078	21.22
24	B₁	1509	1509	14.89
25	B₁	1316	1316	0.93
26	B₁	1150	1150	0.18
27	B₁	829	829	8.50
28	B₁	467	467	0.01
29	B₁	186	186	0.26
30	B₁	65	65	0.21
31	B₂	3140	3140	15.65
32	B₂	3067	3067	45.43
33	B₂	3037	3037	11.41
34	B₂	1516	1516	11.18
35	B₂	1466	1466	2.11
36	B₂	1430	1430	1.06
37	B₂	1398	1398	35.40
38	B₂	1150	1150	61.72
39	B₂	1020	1020	10.96
40	B₂	976	976	20.08
41	B₂	627	627	3.91
42	B₂	313	313	12.67

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.067
C3	0.000	1.295	-0.736
C4	0.000	-1.295	-0.736
C5	0.000	2.546	0.135
C6	0.000	-2.546	0.135
H7	0.872	1.275	-1.400
H8	-0.872	1.275	-1.400
H9	-0.872	-1.275	-1.400
H10	0.872	-1.275	-1.400
H11	0.000	3.446	-0.483
H12	-0.878	2.568	0.781
H13	0.878	2.568	0.781
H14	0.000	-3.446	-0.483
H15	0.878	-2.568	0.781
H16	-0.878	-2.568	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2140	2.3963	2.3963	2.7925	2.7925	3.0940	3.0940	3.0940	3.0940	3.8717	2.7599	2.7599	3.8717	2.7599	2.7599
C2	1.2140		1.5231	1.5231	2.5473	2.5473	2.1301	2.1301	2.1301	2.1301	3.4900	2.8065	2.8065	3.4900	2.8065	2.8065
C3	2.3963	1.5231		2.5890	1.5247	3.9383	1.0964	1.0964	2.7934	2.7934	2.1666	2.1663	2.1663	4.7476	4.2416	4.2416
C4	2.3963	1.5231	2.5890		3.9383	1.5247	2.7934	2.7934	1.0964	1.0964	4.7476	4.2416	4.2416	2.1666	2.1663	2.1663
C5	2.7925	2.5473	1.5247	3.9383		5.0928	2.1754	2.1754	4.2092	4.2092	1.0917	1.0906	1.0906	6.0246	5.2295	5.2295
C6	2.7925	2.5473	3.9383	1.5247	5.0928		4.2092	4.2092	2.1754	2.1754	6.0246	5.2295	5.2295	1.0917	1.0906	1.0906
H7	3.0940	2.1301	1.0964	2.7934	2.1754	4.2092		1.7439	3.0890	2.5497	2.5132	3.0809	2.5354	4.8878	4.4186	4.7527
H8	3.0940	2.1301	1.0964	2.7934	2.1754	4.2092	1.7439		2.5497	3.0890	2.5132	2.5354	3.0809	4.8878	4.7527	4.4186
H9	3.0940	2.1301	2.7934	1.0964	4.2092	2.1754	3.0890	2.5497		1.7439	4.8878	4.4186	4.7527	2.5132	3.0809	2.5354
H10	3.0940	2.1301	2.7934	1.0964	4.2092	2.1754	2.5497	3.0890	1.7439		4.8878	4.7527	4.4186	2.5132	2.5354	3.0809
H11	3.8717	3.4900	2.1666	4.7476	1.0917	6.0246	2.5132	2.5132	4.8878	4.8878		1.7722	1.7722	6.8928	6.2084	6.2084
H12	2.7599	2.8065	2.1663	4.2416	1.0906	5.2295	3.0809	2.5354	4.4186	4.7527	1.7722		1.7569	6.2084	5.4284	5.1363
H13	2.7599	2.8065	2.1663	4.2416	1.0906	5.2295	2.5354	3.0809	4.7527	4.4186	1.7722	1.7569		6.2084	5.1363	5.4284
H14	3.8717	3.4900	4.7476	2.1666	6.0246	1.0917	4.8878	4.8878	2.5132	2.5132	6.8928	6.2084	6.2084		1.7722	1.7722
H15	2.7599	2.8065	4.2416	2.1663	5.2295	1.0906	4.4186	4.7527	3.0809	2.5354	6.2084	5.4284	5.1363	1.7722		1.7569
H16	2.7599	2.8065	4.2416	2.1663	5.2295	1.0906	4.7527	4.4186	2.5354	3.0809	6.2084	5.1363	5.4284	1.7722	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.799	O1	C2	C4	121.799
C2	C3	C5	113.395	C2	C3	H7	107.701
C2	C3	H8	107.701	C2	C4	C6	113.395
C2	C4	H9	107.701	C2	C4	H10	107.701
C3	C2	C4	116.403	C3	C5	H11	110.716
C3	C5	H12	110.761	C3	C5	H13	110.761
C4	C6	H14	110.716	C4	C6	H15	110.761
C4	C6	H16	110.761	C5	C3	H7	111.139
C5	C3	H8	111.139	C6	C4	H9	111.139
C6	C4	H10	111.139	H7	C3	H8	105.366
H9	C4	H10	105.366	H11	C5	H12	108.597
H11	C5	H13	108.597	H12	C5	H13	107.304
H14	C6	H15	108.597	H14	C6	H16	108.597
H15	C6	H16	107.304

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

using model chemistry: B2PLYP/6-311G**

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	-0.354
2	C	0.249
3	C	-0.264
4	C	-0.264
5	C	-0.251
6	C	-0.251
7	H	0.123
8	H	0.123
9	H	0.123
10	H	0.123
11	H	0.098
12	H	0.112
13	H	0.112
14	H	0.098
15	H	0.112
16	H	0.112

<r²>	215.499
(<r²>)^1/2	14.680

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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