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	hartrees
Energy at 0K	-271.755695
Energy at 298.15K
HF Energy	-271.755695
Nuclear repulsion energy	236.981990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3029	3020	37.10
2	A₁	2973	2964	2.11
3	A₁	2943	2934	28.54
4	A₁	1701	1695	109.58
5	A₁	1467	1462	5.61
6	A₁	1427	1423	18.39
7	A₁	1383	1379	6.10
8	A₁	1312	1308	11.17
9	A₁	1078	1075	2.46
10	A₁	985	982	0.71
11	A₁	746	744	2.64
12	A₁	392	391	0.67
13	A₁	189	189	0.67
14	A₂	3035	3026	0.00
15	A₂	2948	2940	0.00
16	A₂	1459	1454	0.00
17	A₂	1233	1229	0.00
18	A₂	979	976	0.00
19	A₂	695	693	0.00
20	A₂	189	188	0.00
21	A₂	32	32	0.00
22	B₁	3036	3027	50.88
23	B₁	2961	2952	21.04
24	B₁	1459	1455	12.36
25	B₁	1274	1271	0.56
26	B₁	1109	1105	0.12
27	B₁	804	802	8.35
28	B₁	454	452	0.05
29	B₁	167	166	0.29
30	B₁	65	65	0.23
31	B₂	3029	3020	12.33
32	B₂	2973	2964	51.49
33	B₂	2933	2924	14.58
34	B₂	1466	1462	9.00
35	B₂	1414	1410	2.78
36	B₂	1383	1379	3.46
37	B₂	1327	1323	20.09
38	B₂	1097	1094	65.19
39	B₂	977	974	13.43
40	B₂	922	919	31.39
41	B₂	597	595	1.55
42	B₂	299	298	11.82

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.300
C2	0.000	0.000	0.078
C3	0.000	1.303	-0.733
C4	0.000	-1.303	-0.733
C5	0.000	2.577	0.123
C6	0.000	-2.577	0.123
H7	0.873	1.279	-1.404
H8	-0.873	1.279	-1.404
H9	-0.873	-1.279	-1.404
H10	0.873	-1.279	-1.404
H11	0.000	3.469	-0.514
H12	-0.882	2.614	0.772
H13	0.882	2.614	0.772
H14	0.000	-3.469	-0.514
H15	0.882	-2.614	0.772
H16	-0.882	-2.614	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2222	2.4147	2.4147	2.8329	2.8329	3.1161	3.1161	3.1161	3.1161	3.9150	2.8093	2.8093	3.9150	2.8093	2.8093
C2	1.2222		1.5348	1.5348	2.5771	2.5771	2.1433	2.1433	2.1433	2.1433	3.5196	2.8449	2.8449	3.5196	2.8449	2.8449
C3	2.4147	1.5348		2.6065	1.5342	3.9731	1.1016	1.1016	2.8071	2.8071	2.1773	2.1816	2.1816	4.7777	4.2881	4.2881
C4	2.4147	1.5348	2.6065		3.9731	1.5342	2.8071	2.8071	1.1016	1.1016	4.7777	4.2881	4.2881	2.1773	2.1816	2.1816
C5	2.8329	2.5771	1.5342	3.9731		5.1534	2.1859	2.1859	4.2378	4.2378	1.0965	1.0954	1.0954	6.0796	5.3052	5.3052
C6	2.8329	2.5771	3.9731	1.5342	5.1534		4.2378	4.2378	2.1859	2.1859	6.0796	5.3052	5.3052	1.0965	1.0954	1.0954
H7	3.1161	2.1433	1.1016	2.8071	2.1859	4.2378		1.7462	3.0969	2.5576	2.5207	3.0979	2.5528	4.9093	4.4598	4.7927
H8	3.1161	2.1433	1.1016	2.8071	2.1859	4.2378	1.7462		2.5576	3.0969	2.5207	2.5528	3.0979	4.9093	4.7927	4.4598
H9	3.1161	2.1433	2.8071	1.1016	4.2378	2.1859	3.0969	2.5576		1.7462	4.9093	4.4598	4.7927	2.5207	3.0979	2.5528
H10	3.1161	2.1433	2.8071	1.1016	4.2378	2.1859	2.5576	3.0969	1.7462		4.9093	4.7927	4.4598	2.5207	2.5528	3.0979
H11	3.9150	3.5196	2.1773	4.7777	1.0965	6.0796	2.5207	2.5207	4.9093	4.9093		1.7779	1.7779	6.9389	6.2803	6.2803
H12	2.8093	2.8449	2.1816	4.2881	1.0954	5.3052	3.0979	2.5528	4.4598	4.7927	1.7779		1.7638	6.2803	5.5182	5.2287
H13	2.8093	2.8449	2.1816	4.2881	1.0954	5.3052	2.5528	3.0979	4.7927	4.4598	1.7779	1.7638		6.2803	5.2287	5.5182
H14	3.9150	3.5196	4.7777	2.1773	6.0796	1.0965	4.9093	4.9093	2.5207	2.5207	6.9389	6.2803	6.2803		1.7779	1.7779
H15	2.8093	2.8449	4.2881	2.1816	5.3052	1.0954	4.4598	4.7927	3.0979	2.5528	6.2803	5.5182	5.2287	1.7779		1.7638
H16	2.8093	2.8449	4.2881	2.1816	5.3052	1.0954	4.7927	4.4598	2.5528	3.0979	6.2803	5.2287	5.5182	1.7779	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.883	O1	C2	C4	121.883
C2	C3	C5	114.222	C2	C3	H7	107.640
C2	C3	H8	107.640	C2	C4	C6	114.222
C2	C4	H9	107.640	C2	C4	H10	107.640
C3	C2	C4	116.233	C3	C5	H11	110.613
C3	C5	H12	111.025	C3	C5	H13	111.025
C4	C6	H14	110.613	C4	C6	H15	111.025
C4	C6	H16	111.025	C5	C3	H7	110.992
C5	C3	H8	110.992	C6	C4	H9	110.992
C6	C4	H10	110.992	H7	C3	H8	104.853
H9	C4	H10	104.853	H11	C5	H12	108.412
H11	C5	H13	108.412	H12	C5	H13	107.233
H14	C6	H15	108.412	H14	C6	H16	108.412
H15	C6	H16	107.233

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

using model chemistry: BLYP/cc-pVTZ

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	-0.250
2	C	0.186
3	C	-0.149
4	C	-0.149
5	C	-0.270
6	C	-0.270
7	H	0.089
8	H	0.089
9	H	0.089
10	H	0.089
11	H	0.085
12	H	0.094
13	H	0.094
14	H	0.085
15	H	0.094
16	H	0.094

<r²>	219.591
(<r²>)^1/2	14.819

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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