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	hartrees
Energy at 0K	-271.539035
Energy at 298.15K
HF Energy	-271.539035
Nuclear repulsion energy	239.743408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3015	36.20
2	A₁	3068	2944	2.73
3	A₁	3045	2922	31.00
4	A₁	1827	1754	126.78
5	A₁	1514	1453	9.53
6	A₁	1474	1415	20.71
7	A₁	1426	1369	16.24
8	A₁	1364	1309	5.50
9	A₁	1130	1084	1.66
10	A₁	1037	995	2.75
11	A₁	797	764	2.01
12	A₁	413	396	0.55
13	A₁	195	187	0.57
14	A₂	3147	3020	0.00
15	A₂	3063	2939	0.00
16	A₂	1506	1446	0.00
17	A₂	1271	1220	0.00
18	A₂	1008	967	0.00
19	A₂	710	681	0.00
20	A₂	201	193	0.00
21	A₂	20	19	0.00
22	B₁	3148	3021	52.81
23	B₁	3074	2950	21.88
24	B₁	1507	1446	19.73
25	B₁	1322	1268	0.58
26	B₁	1146	1100	0.15
27	B₁	827	794	11.85
28	B₁	470	451	0.17
29	B₁	177	170	0.23
30	B₁	70	67	0.21
31	B₂	3142	3015	16.76
32	B₂	3067	2944	48.70
33	B₂	3035	2912	14.48
34	B₂	1514	1453	15.29
35	B₂	1460	1401	3.84
36	B₂	1426	1369	0.24
37	B₂	1405	1348	49.43
38	B₂	1150	1104	57.17
39	B₂	1020	979	13.38
40	B₂	987	947	17.46
41	B₂	632	606	3.50
42	B₂	310	297	13.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.274
C2	0.000	0.000	0.067
C3	0.000	1.289	-0.731
C4	0.000	-1.289	-0.731
C5	0.000	2.535	0.134
C6	0.000	-2.535	0.134
H7	0.869	1.272	-1.402
H8	-0.869	1.272	-1.402
H9	-0.869	-1.272	-1.402
H10	0.869	-1.272	-1.402
H11	0.000	3.437	-0.481
H12	-0.878	2.561	0.783
H13	0.878	2.561	0.783
H14	0.000	-3.437	-0.481
H15	0.878	-2.561	0.783
H16	-0.878	-2.561	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2074	2.3839	2.3839	2.7793	2.7793	3.0878	3.0878	3.0878	3.0878	3.8599	2.7515	2.7515	3.8599	2.7515	2.7515
C2	1.2074		1.5158	1.5158	2.5354	2.5354	2.1284	2.1284	2.1284	2.1284	3.4809	2.8003	2.8003	3.4809	2.8003	2.8003
C3	2.3839	1.5158		2.5776	1.5167	3.9200	1.0981	1.0981	2.7860	2.7860	2.1632	2.1635	2.1635	4.7329	4.2289	4.2289
C4	2.3839	1.5158	2.5776		3.9200	1.5167	2.7860	2.7860	1.0981	1.0981	4.7329	4.2289	4.2289	2.1632	2.1635	2.1635
C5	2.7793	2.5354	1.5167	3.9200		5.0691	2.1700	2.1700	4.1955	4.1955	1.0926	1.0917	1.0917	6.0036	5.2112	5.2112
C6	2.7793	2.5354	3.9200	1.5167	5.0691		4.1955	4.1955	2.1700	2.1700	6.0036	5.2112	5.2112	1.0926	1.0917	1.0917
H7	3.0878	2.1284	1.0981	2.7860	2.1700	4.1955		1.7389	3.0811	2.5435	2.5086	3.0800	2.5366	4.8765	4.4117	4.7450
H8	3.0878	2.1284	1.0981	2.7860	2.1700	4.1955	1.7389		2.5435	3.0811	2.5086	2.5366	3.0800	4.8765	4.7450	4.4117
H9	3.0878	2.1284	2.7860	1.0981	4.1955	2.1700	3.0811	2.5435		1.7389	4.8765	4.4117	4.7450	2.5086	3.0800	2.5366
H10	3.0878	2.1284	2.7860	1.0981	4.1955	2.1700	2.5435	3.0811	1.7389		4.8765	4.7450	4.4117	2.5086	2.5366	3.0800
H11	3.8599	3.4809	2.1632	4.7329	1.0926	6.0036	2.5086	2.5086	4.8765	4.8765		1.7710	1.7710	6.8750	6.1928	6.1928
H12	2.7515	2.8003	2.1635	4.2289	1.0917	5.2112	3.0800	2.5366	4.4117	4.7450	1.7710		1.7552	6.1928	5.4146	5.1222
H13	2.7515	2.8003	2.1635	4.2289	1.0917	5.2112	2.5366	3.0800	4.7450	4.4117	1.7710	1.7552		6.1928	5.1222	5.4146
H14	3.8599	3.4809	4.7329	2.1632	6.0036	1.0926	4.8765	4.8765	2.5086	2.5086	6.8750	6.1928	6.1928		1.7710	1.7710
H15	2.7515	2.8003	4.2289	2.1635	5.2112	1.0917	4.4117	4.7450	3.0800	2.5366	6.1928	5.4146	5.1222	1.7710		1.7552
H16	2.7515	2.8003	4.2289	2.1635	5.2112	1.0917	4.7450	4.4117	2.5366	3.0800	6.1928	5.1222	5.4146	1.7710	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.765	O1	C2	C4	121.765
C2	C3	C5	113.458	C2	C3	H7	107.955
C2	C3	H8	107.955	C2	C4	C6	113.458
C2	C4	H9	107.955	C2	C4	H10	107.955
C3	C2	C4	116.470	C3	C5	H11	110.951
C3	C5	H12	111.038	C3	C5	H13	111.038
C4	C6	H14	110.951	C4	C6	H15	111.038
C4	C6	H16	111.038	C5	C3	H7	111.164
C5	C3	H8	111.164	C6	C4	H9	111.164
C6	C4	H10	111.164	H7	C3	H8	104.700
H9	C4	H10	104.700	H11	C5	H12	108.337
H11	C5	H13	108.337	H12	C5	H13	106.997
H14	C6	H15	108.337	H14	C6	H16	108.337
H15	C6	H16	106.997

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

using model chemistry: HSEh1PBE/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	-0.307
2	C	0.341
3	C	-0.537
4	C	-0.537
5	C	-0.657
6	C	-0.657
7	H	0.241
8	H	0.241
9	H	0.241
10	H	0.241
11	H	0.221
12	H	0.236
13	H	0.236
14	H	0.221
15	H	0.236
16	H	0.236

<r²>	213.923
(<r²>)^1/2	14.626

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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