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	hartrees
Energy at 0K	-271.572408
Energy at 298.15K
HF Energy	-271.572408
Nuclear repulsion energy	240.026280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3132	25.47
2	A₁	3058	3058	1.76
3	A₁	3035	3035	22.44
4	A₁	1818	1818	138.25
5	A₁	1494	1494	7.64
6	A₁	1455	1455	21.46
7	A₁	1411	1411	12.19
8	A₁	1352	1352	5.26
9	A₁	1122	1122	2.05
10	A₁	1031	1031	2.25
11	A₁	792	792	2.84
12	A₁	412	412	0.49
13	A₁	193	193	1.03
14	A₂	3136	3136	0.00
15	A₂	3054	3054	0.00
16	A₂	1485	1485	0.00
17	A₂	1258	1258	0.00
18	A₂	995	995	0.00
19	A₂	702	702	0.00
20	A₂	198	198	0.00
21	A₂	33	33	0.00
22	B₁	3136	3136	37.66
23	B₁	3065	3065	13.05
24	B₁	1485	1485	16.83
25	B₁	1305	1305	0.30
26	B₁	1137	1137	0.11
27	B₁	820	820	10.52
28	B₁	467	467	0.01
29	B₁	175	175	0.30
30	B₁	71	71	0.35
31	B₂	3131	3131	12.18
32	B₂	3058	3058	42.65
33	B₂	3026	3026	16.93
34	B₂	1494	1494	13.45
35	B₂	1440	1440	2.55
36	B₂	1410	1410	0.63
37	B₂	1392	1392	43.30
38	B₂	1145	1145	52.42
39	B₂	1011	1011	16.84
40	B₂	981	981	17.03
41	B₂	628	628	3.44
42	B₂	305	305	12.35

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.279
C2	0.000	0.000	0.073
C3	0.000	1.284	-0.726
C4	0.000	-1.284	-0.726
C5	0.000	2.536	0.127
C6	0.000	-2.536	0.127
H7	0.868	1.257	-1.395
H8	-0.868	1.257	-1.395
H9	-0.868	-1.257	-1.395
H10	0.868	-1.257	-1.395
H11	0.000	3.430	-0.497
H12	-0.877	2.567	0.774
H13	0.877	2.567	0.774
H14	0.000	-3.430	-0.497
H15	0.877	-2.567	0.774
H16	-0.877	-2.567	0.774

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2057	2.3814	2.3814	2.7854	2.7854	3.0796	3.0796	3.0796	3.0796	3.8629	2.7592	2.7592	3.8629	2.7592	2.7592
C2	1.2057		1.5129	1.5129	2.5364	2.5364	2.1190	2.1190	2.1190	2.1190	3.4775	2.8015	2.8015	3.4775	2.8015	2.8015
C3	2.3814	1.5129		2.5684	1.5148	3.9142	1.0961	1.0961	2.7678	2.7678	2.1584	2.1597	2.1597	4.7202	4.2249	4.2249
C4	2.3814	1.5129	2.5684		3.9142	1.5148	2.7678	2.7678	1.0961	1.0961	4.7202	4.2249	4.2249	2.1584	2.1597	2.1597
C5	2.7854	2.5364	1.5148	3.9142		5.0718	2.1687	2.1687	4.1783	4.1783	1.0906	1.0899	1.0899	5.9988	5.2178	5.2178
C6	2.7854	2.5364	3.9142	1.5148	5.0718		4.1783	4.1783	2.1687	2.1687	5.9988	5.2178	5.2178	1.0906	1.0899	1.0899
H7	3.0796	2.1190	1.0961	2.7678	2.1687	4.1783		1.7369	3.0565	2.5150	2.5063	3.0760	2.5330	4.8514	4.3963	4.7300
H8	3.0796	2.1190	1.0961	2.7678	2.1687	4.1783	1.7369		2.5150	3.0565	2.5063	2.5330	3.0760	4.8514	4.7300	4.3963
H9	3.0796	2.1190	2.7678	1.0961	4.1783	2.1687	3.0565	2.5150		1.7369	4.8514	4.3963	4.7300	2.5063	3.0760	2.5330
H10	3.0796	2.1190	2.7678	1.0961	4.1783	2.1687	2.5150	3.0565	1.7369		4.8514	4.7300	4.3963	2.5063	2.5330	3.0760
H11	3.8629	3.4775	2.1584	4.7202	1.0906	5.9988	2.5063	2.5063	4.8514	4.8514		1.7688	1.7688	6.8608	6.1928	6.1928
H12	2.7592	2.8015	2.1597	4.2249	1.0899	5.2178	3.0760	2.5330	4.3963	4.7300	1.7688		1.7533	6.1928	5.4250	5.1338
H13	2.7592	2.8015	2.1597	4.2249	1.0899	5.2178	2.5330	3.0760	4.7300	4.3963	1.7688	1.7533		6.1928	5.1338	5.4250
H14	3.8629	3.4775	4.7202	2.1584	5.9988	1.0906	4.8514	4.8514	2.5063	2.5063	6.8608	6.1928	6.1928		1.7688	1.7688
H15	2.7592	2.8015	4.2249	2.1597	5.2178	1.0899	4.3963	4.7300	3.0760	2.5330	6.1928	5.4250	5.1338	1.7688		1.7533
H16	2.7592	2.8015	4.2249	2.1597	5.2178	1.0899	4.7300	4.3963	2.5330	3.0760	6.1928	5.1338	5.4250	1.7688	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.912	O1	C2	C4	121.912
C2	C3	C5	113.806	C2	C3	H7	107.549
C2	C3	H8	107.549	C2	C4	C6	113.806
C2	C4	H9	107.549	C2	C4	H10	107.549
C3	C2	C4	116.176	C3	C5	H11	110.826
C3	C5	H12	110.967	C3	C5	H13	110.967
C4	C6	H14	110.826	C4	C6	H15	110.967
C4	C6	H16	110.967	C5	C3	H7	111.317
C5	C3	H8	111.317	C6	C4	H9	111.317
C6	C4	H10	111.317	H7	C3	H8	104.810
H9	C4	H10	104.810	H11	C5	H12	108.430
H11	C5	H13	108.430	H12	C5	H13	107.090
H14	C6	H15	108.430	H14	C6	H16	108.430
H15	C6	H16	107.090

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.750
2	C	0.291
3	C	-0.120
4	C	-0.120
5	C	-0.324
6	C	-0.324
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.118
12	H	0.137
13	H	0.137
14	H	0.118
15	H	0.137
16	H	0.137

<r²>	213.603
(<r²>)^1/2	14.615

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

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

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