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	hartrees
Energy at 0K	-270.159125
Energy at 298.15K
HF Energy	-270.159125
Nuclear repulsion energy	238.940327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3053	14.95
2	A₁	3115	2987	0.95
3	A₁	3102	2974	9.22
4	A₁	1785	1711	60.29
5	A₁	1569	1505	8.59
6	A₁	1525	1462	28.24
7	A₁	1487	1426	13.67
8	A₁	1396	1339	8.71
9	A₁	1145	1098	4.89
10	A₁	1040	997	2.55
11	A₁	800	767	1.52
12	A₁	431	413	0.29
13	A₁	214	205	0.45
14	A₂	3194	3062	0.00
15	A₂	3125	2996	0.00
16	A₂	1573	1508	0.00
17	A₂	1315	1261	0.00
18	A₂	1071	1027	0.00
19	A₂	762	731	0.00
20	A₂	247	237	0.00
21	A₂	122	117	0.00
22	B₁	3194	3062	23.86
23	B₁	3135	3006	6.08
24	B₁	1574	1509	19.11
25	B₁	1362	1306	0.81
26	B₁	1186	1137	0.72
27	B₁	869	833	16.67
28	B₁	504	483	0.55
29	B₁	225	216	0.18
30	B₁	94	90	0.16
31	B₂	3184	3053	6.34
32	B₂	3115	2987	27.05
33	B₂	3095	2967	9.40
34	B₂	1569	1504	11.83
35	B₂	1516	1453	3.68
36	B₂	1488	1426	16.14
37	B₂	1408	1350	38.32
38	B₂	1164	1116	77.58
39	B₂	1067	1023	1.26
40	B₂	978	938	17.28
41	B₂	648	622	2.98
42	B₂	342	328	18.58

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.275
C2	0.000	0.000	0.045
C3	0.000	1.293	-0.761
C4	0.000	-1.293	-0.761
C5	0.000	2.520	0.161
C6	0.000	-2.520	0.161
H7	0.881	1.289	-1.416
H8	-0.881	1.289	-1.416
H9	-0.881	-1.289	-1.416
H10	0.881	-1.289	-1.416
H11	0.000	3.445	-0.420
H12	-0.881	2.503	0.807
H13	0.881	2.503	0.807
H14	0.000	-3.445	-0.420
H15	0.881	-2.503	0.807
H16	-0.881	-2.503	0.807

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2305	2.4120	2.4120	2.7551	2.7551	3.1118	3.1118	3.1118	3.1118	3.8396	2.6949	2.6949	3.8396	2.6949	2.6949
C2	1.2305		1.5235	1.5235	2.5224	2.5224	2.1385	2.1385	2.1385	2.1385	3.4761	2.7613	2.7613	3.4761	2.7613	2.7613
C3	2.4120	1.5235		2.5863	1.5344	3.9227	1.0981	1.0981	2.8061	2.8061	2.1784	2.1679	2.1679	4.7501	4.2010	4.2010
C4	2.4120	1.5235	2.5863		3.9227	1.5344	2.8061	2.8061	1.0981	1.0981	4.7501	4.2010	4.2010	2.1784	2.1679	2.1679
C5	2.7551	2.5224	1.5344	3.9227		5.0395	2.1860	2.1860	4.2157	4.2157	1.0927	1.0929	1.0929	5.9929	5.1406	5.1406
C6	2.7551	2.5224	3.9227	1.5344	5.0395		4.2157	4.2157	2.1860	2.1860	5.9929	5.1406	5.1406	1.0927	1.0929	1.0929
H7	3.1118	2.1385	1.0981	2.8061	2.1860	4.2157		1.7618	3.1228	2.5784	2.5327	3.0861	2.5335	4.9172	4.3964	4.7364
H8	3.1118	2.1385	1.0981	2.8061	2.1860	4.2157	1.7618		2.5784	3.1228	2.5327	2.5335	3.0861	4.9172	4.7364	4.3964
H9	3.1118	2.1385	2.8061	1.0981	4.2157	2.1860	3.1228	2.5784		1.7618	4.9172	4.3964	4.7364	2.5327	3.0861	2.5335
H10	3.1118	2.1385	2.8061	1.0981	4.2157	2.1860	2.5784	3.1228	1.7618		4.9172	4.7364	4.3964	2.5327	2.5335	3.0861
H11	3.8396	3.4761	2.1784	4.7501	1.0927	5.9929	2.5327	2.5327	4.9172	4.9172		1.7806	1.7806	6.8896	6.1372	6.1372
H12	2.6949	2.7613	2.1679	4.2010	1.0929	5.1406	3.0861	2.5335	4.3964	4.7364	1.7806		1.7625	6.1372	5.3078	5.0067
H13	2.6949	2.7613	2.1679	4.2010	1.0929	5.1406	2.5335	3.0861	4.7364	4.3964	1.7806	1.7625		6.1372	5.0067	5.3078
H14	3.8396	3.4761	4.7501	2.1784	5.9929	1.0927	4.9172	4.9172	2.5327	2.5327	6.8896	6.1372	6.1372		1.7806	1.7806
H15	2.6949	2.7613	4.2010	2.1679	5.1406	1.0929	4.3964	4.7364	3.0861	2.5335	6.1372	5.3078	5.0067	1.7806		1.7625
H16	2.6949	2.7613	4.2010	2.1679	5.1406	1.0929	4.7364	4.3964	2.5335	3.0861	6.1372	5.0067	5.3078	1.7806	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.922	O1	C2	C4	121.922
C2	C3	C5	111.154	C2	C3	H7	108.221
C2	C3	H8	108.221	C2	C4	C6	111.154
C2	C4	H9	108.221	C2	C4	H10	108.221
C3	C2	C4	116.157	C3	C5	H11	110.918
C3	C5	H12	110.072	C3	C5	H13	110.072
C4	C6	H14	110.918	C4	C6	H15	110.072
C4	C6	H16	110.072	C5	C3	H7	111.196
C5	C3	H8	111.196	C6	C4	H9	111.196
C6	C4	H10	111.196	H7	C3	H8	106.676
H9	C4	H10	106.676	H11	C5	H12	109.112
H11	C5	H13	109.112	H12	C5	H13	107.478
H14	C6	H15	109.112	H14	C6	H16	109.112
H15	C6	H16	107.478

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

using model chemistry: M06-2X/3-21G

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	-0.451
2	C	0.444
3	C	-0.505
4	C	-0.505
5	C	-0.557
6	C	-0.557
7	H	0.223
8	H	0.223
9	H	0.223
10	H	0.223
11	H	0.193
12	H	0.213
13	H	0.213
14	H	0.193
15	H	0.213
16	H	0.213

<r²>	213.165
(<r²>)^1/2	14.600

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

using model chemistry: M06-2X/3-21G

States and conformations

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