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	hartrees
Energy at 0K	-271.457455
Energy at 298.15K
HF Energy	-271.457455
Nuclear repulsion energy	237.304852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	3050	25.78
2	A₁	2988	2970	2.47
3	A₁	2962	2943	27.79
4	A₁	1713	1703	120.16
5	A₁	1422	1414	6.38
6	A₁	1386	1377	17.60
7	A₁	1342	1334	12.81
8	A₁	1285	1277	6.96
9	A₁	1083	1077	1.03
10	A₁	998	992	2.42
11	A₁	762	757	3.13
12	A₁	400	397	0.50
13	A₁	187	186	1.04
14	A₂	3071	3052	0.00
15	A₂	2984	2966	0.00
16	A₂	1414	1406	0.00
17	A₂	1203	1196	0.00
18	A₂	950	944	0.00
19	A₂	671	666	0.00
20	A₂	184	183	0.00
21	A₂	21	21	0.00
22	B₁	3072	3053	39.76
23	B₁	2995	2977	15.58
24	B₁	1414	1406	14.87
25	B₁	1248	1240	0.58
26	B₁	1083	1077	0.24
27	B₁	787	782	9.19
28	B₁	449	446	0.10
29	B₁	164	163	0.25
30	B₁	68	67	0.30
31	B₂	3069	3050	12.82
32	B₂	2987	2969	46.67
33	B₂	2952	2934	16.87
34	B₂	1422	1414	13.55
35	B₂	1372	1363	1.98
36	B₂	1341	1332	0.57
37	B₂	1325	1316	41.64
38	B₂	1101	1095	45.95
39	B₂	970	964	30.10
40	B₂	951	945	9.63
41	B₂	598	595	1.81
42	B₂	292	290	11.96

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.301
C2	0.000	0.000	0.073
C3	0.000	1.297	-0.731
C4	0.000	-1.297	-0.731
C5	0.000	2.563	0.123
C6	0.000	-2.563	0.123
H7	0.879	1.269	-1.409
H8	-0.879	1.269	-1.409
H9	-0.879	-1.269	-1.409
H10	0.879	-1.269	-1.409
H11	0.000	3.464	-0.516
H12	-0.889	2.597	0.778
H13	0.889	2.597	0.778
H14	0.000	-3.464	-0.516
H15	0.889	-2.597	0.778
H16	-0.889	-2.597	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2282	2.4108	2.4108	2.8204	2.8204	3.1192	3.1192	3.1192	3.1192	3.9118	2.7943	2.7943	3.9118	2.7943	2.7943
C2	1.2282		1.5260	1.5260	2.5632	2.5632	2.1402	2.1402	2.1402	2.1402	3.5139	2.8340	2.8340	3.5139	2.8340	2.8340
C3	2.4108	1.5260		2.5940	1.5270	3.9531	1.1105	1.1105	2.7961	2.7961	2.1779	2.1811	2.1811	4.7661	4.2697	4.2697
C4	2.4108	1.5260	2.5940		3.9531	1.5270	2.7961	2.7961	1.1105	1.1105	4.7661	4.2697	4.2697	2.1779	2.1811	2.1811
C5	2.8204	2.5632	1.5270	3.9531		5.1253	2.1895	2.1895	4.2196	4.2196	1.1051	1.1045	1.1045	6.0607	5.2764	5.2764
C6	2.8204	2.5632	3.9531	1.5270	5.1253		4.2196	4.2196	2.1895	2.1895	6.0607	5.2764	5.2764	1.1051	1.1045	1.1045
H7	3.1192	2.1402	1.1105	2.7961	2.1895	4.2196		1.7580	3.0879	2.5385	2.5276	3.1100	2.5586	4.8966	4.4420	4.7809
H8	3.1192	2.1402	1.1105	2.7961	2.1895	4.2196	1.7580		2.5385	3.0879	2.5276	2.5586	3.1100	4.8966	4.7809	4.4420
H9	3.1192	2.1402	2.7961	1.1105	4.2196	2.1895	3.0879	2.5385		1.7580	4.8966	4.4420	4.7809	2.5276	3.1100	2.5586
H10	3.1192	2.1402	2.7961	1.1105	4.2196	2.1895	2.5385	3.0879	1.7580		4.8966	4.7809	4.4420	2.5276	2.5586	3.1100
H11	3.9118	3.5139	2.1779	4.7661	1.1051	6.0607	2.5276	2.5276	4.8966	4.8966		1.7933	1.7933	6.9285	6.2612	6.2612
H12	2.7943	2.8340	2.1811	4.2697	1.1045	5.2764	3.1100	2.5586	4.4420	4.7809	1.7933		1.7778	6.2612	5.4898	5.1940
H13	2.7943	2.8340	2.1811	4.2697	1.1045	5.2764	2.5586	3.1100	4.7809	4.4420	1.7933	1.7778		6.2612	5.1940	5.4898
H14	3.9118	3.5139	4.7661	2.1779	6.0607	1.1051	4.8966	4.8966	2.5276	2.5276	6.9285	6.2612	6.2612		1.7933	1.7933
H15	2.7943	2.8340	4.2697	2.1811	5.2764	1.1045	4.4420	4.7809	3.1100	2.5586	6.2612	5.4898	5.1940	1.7933		1.7778
H16	2.7943	2.8340	4.2697	2.1811	5.2764	1.1045	4.7809	4.4420	2.5586	3.1100	6.2612	5.1940	5.4898	1.7933	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.795	O1	C2	C4	121.795
C2	C3	C5	114.187	C2	C3	H7	107.489
C2	C3	H8	107.489	C2	C4	C6	114.187
C2	C4	H9	107.489	C2	C4	H10	107.489
C3	C2	C4	116.410	C3	C5	H11	110.653
C3	C5	H12	110.940	C3	C5	H13	110.940
C4	C6	H14	110.653	C4	C6	H15	110.940
C4	C6	H16	110.940	C5	C3	H7	111.241
C5	C3	H8	111.241	C6	C4	H9	111.241
C6	C4	H10	111.241	H7	C3	H8	104.658
H9	C4	H10	104.658	H11	C5	H12	108.505
H11	C5	H13	108.505	H12	C5	H13	107.180
H14	C6	H15	108.505	H14	C6	H16	108.505
H15	C6	H16	107.180

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.584
2	C	0.257
3	C	0.578
4	C	0.578
5	C	0.615
6	C	0.615
7	H	-0.245
8	H	-0.245
9	H	-0.245
10	H	-0.245
11	H	-0.196
12	H	-0.172
13	H	-0.172
14	H	-0.196
15	H	-0.172
16	H	-0.172

<r²>	218.121
(<r²>)^1/2	14.769

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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