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	hartrees
Energy at 0K	-271.549342
Energy at 298.15K
HF Energy	-271.549342
Nuclear repulsion energy	240.011364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3135	24.68
2	A₁	3060	3060	1.66
3	A₁	3038	3038	21.71
4	A₁	1822	1822	138.10
5	A₁	1493	1493	7.62
6	A₁	1454	1454	21.43
7	A₁	1410	1410	12.54
8	A₁	1351	1351	5.02
9	A₁	1123	1123	1.98
10	A₁	1032	1032	2.31
11	A₁	793	793	2.88
12	A₁	411	411	0.48
13	A₁	193	193	1.04
14	A₂	3139	3139	0.00
15	A₂	3057	3057	0.00
16	A₂	1484	1484	0.00
17	A₂	1257	1257	0.00
18	A₂	995	995	0.00
19	A₂	701	701	0.00
20	A₂	199	199	0.00
21	A₂	33	33	0.00
22	B₁	3139	3139	36.56
23	B₁	3068	3068	12.45
24	B₁	1484	1484	16.94
25	B₁	1304	1304	0.29
26	B₁	1136	1136	0.11
27	B₁	819	819	10.67
28	B₁	467	467	0.02
29	B₁	177	177	0.30
30	B₁	71	71	0.34
31	B₂	3134	3134	11.88
32	B₂	3060	3060	41.63
33	B₂	3028	3028	16.97
34	B₂	1494	1494	13.63
35	B₂	1439	1439	2.50
36	B₂	1409	1409	0.25
37	B₂	1392	1392	44.53
38	B₂	1145	1145	51.70
39	B₂	1011	1011	17.61
40	B₂	982	982	16.28
41	B₂	628	628	3.48
42	B₂	304	304	12.29

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.279
C2	0.000	0.000	0.074
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	0.869	1.257	-1.395
H8	-0.869	1.257	-1.395
H9	-0.869	-1.257	-1.395
H10	0.869	-1.257	-1.395
H11	0.000	3.431	-0.498
H12	-0.877	2.567	0.774
H13	0.877	2.567	0.774
H14	0.000	-3.431	-0.498
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	2.3815	2.3815	2.7856	2.7856	3.0797	3.0797	3.0797	3.0797	3.8634	2.7595	2.7595	3.8634	2.7595	2.7595
C2	1.2057		1.5130	1.5130	2.5365	2.5365	2.1191	2.1191	2.1191	2.1191	3.4777	2.8017	2.8017	3.4777	2.8017	2.8017
C3	2.3815	1.5130		2.5685	1.5147	3.9143	1.0963	1.0963	2.7678	2.7678	2.1584	2.1598	2.1598	4.7203	4.2252	4.2252
C4	2.3815	1.5130	2.5685		3.9143	1.5147	2.7678	2.7678	1.0963	1.0963	4.7203	4.2252	4.2252	2.1584	2.1598	2.1598
C5	2.7856	2.5365	1.5147	3.9143		5.0719	2.1688	2.1688	4.1783	4.1783	1.0908	1.0902	1.0902	5.9991	5.2182	5.2182
C6	2.7856	2.5365	3.9143	1.5147	5.0719		4.1783	4.1783	2.1688	2.1688	5.9991	5.2182	5.2182	1.0908	1.0902	1.0902
H7	3.0797	2.1191	1.0963	2.7678	2.1688	4.1783		1.7374	3.0566	2.5147	2.5063	3.0763	2.5331	4.8513	4.3964	4.7302
H8	3.0797	2.1191	1.0963	2.7678	2.1688	4.1783	1.7374		2.5147	3.0566	2.5063	2.5331	3.0763	4.8513	4.7302	4.3964
H9	3.0797	2.1191	2.7678	1.0963	4.1783	2.1688	3.0566	2.5147		1.7374	4.8513	4.3964	4.7302	2.5063	3.0763	2.5331
H10	3.0797	2.1191	2.7678	1.0963	4.1783	2.1688	2.5147	3.0566	1.7374		4.8513	4.7302	4.3964	2.5063	2.5331	3.0763
H11	3.8634	3.4777	2.1584	4.7203	1.0908	5.9991	2.5063	2.5063	4.8513	4.8513		1.7693	1.7693	6.8610	6.1933	6.1933
H12	2.7595	2.8017	2.1598	4.2252	1.0902	5.2182	3.0763	2.5331	4.3964	4.7302	1.7693		1.7538	6.1933	5.4256	5.1343
H13	2.7595	2.8017	2.1598	4.2252	1.0902	5.2182	2.5331	3.0763	4.7302	4.3964	1.7693	1.7538		6.1933	5.1343	5.4256
H14	3.8634	3.4777	4.7203	2.1584	5.9991	1.0908	4.8513	4.8513	2.5063	2.5063	6.8610	6.1933	6.1933		1.7693	1.7693
H15	2.7595	2.8017	4.2252	2.1598	5.2182	1.0902	4.3964	4.7302	3.0763	2.5331	6.1933	5.4256	5.1343	1.7693		1.7538
H16	2.7595	2.8017	4.2252	2.1598	5.2182	1.0902	4.7302	4.3964	2.5331	3.0763	6.1933	5.1343	5.4256	1.7693	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.916	O1	C2	C4	121.916
C2	C3	C5	113.811	C2	C3	H7	107.542
C2	C3	H8	107.542	C2	C4	C6	113.811
C2	C4	H9	107.542	C2	C4	H10	107.542
C3	C2	C4	116.169	C3	C5	H11	110.816
C3	C5	H12	110.967	C3	C5	H13	110.967
C4	C6	H14	110.816	C4	C6	H15	110.967
C4	C6	H16	110.967	C5	C3	H7	111.315
C5	C3	H8	111.315	C6	C4	H9	111.315
C6	C4	H10	111.315	H7	C3	H8	104.824
H9	C4	H10	104.824	H11	C5	H12	108.433
H11	C5	H13	108.433	H12	C5	H13	107.096
H14	C6	H15	108.433	H14	C6	H16	108.433
H15	C6	H16	107.096

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

using model chemistry: PBE1PBE/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	-0.772
2	C	0.318
3	C	-0.122
4	C	-0.122
5	C	-0.294
6	C	-0.294
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.112
12	H	0.131
13	H	0.131
14	H	0.112
15	H	0.131
16	H	0.131

<r²>	213.607
(<r²>)^1/2	14.615

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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