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	hartrees
Energy at 0K	-271.758831
Energy at 298.15K
HF Energy	-271.758831
Nuclear repulsion energy	239.338819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3137	39.57
2	A₁	3063	3063	1.24
3	A₁	3049	3049	33.29
4	A₁	1843	1843	132.47
5	A₁	1516	1516	9.43
6	A₁	1481	1481	18.63
7	A₁	1438	1438	17.21
8	A₁	1380	1380	4.08
9	A₁	1131	1131	2.08
10	A₁	1040	1040	2.44
11	A₁	795	795	1.76
12	A₁	415	415	0.58
13	A₁	203	203	0.56
14	A₂	3144	3144	0.00
15	A₂	3069	3069	0.00
16	A₂	1519	1519	0.00
17	A₂	1281	1281	0.00
18	A₂	1023	1023	0.00
19	A₂	713	713	0.00
20	A₂	218	218	0.00
21	A₂	52i	52i	0.00
22	B₁	3145	3145	57.76
23	B₁	3081	3081	22.86
24	B₁	1520	1520	19.29
25	B₁	1336	1336	0.64
26	B₁	1154	1154	0.13
27	B₁	837	837	11.30
28	B₁	468	468	0.11
29	B₁	199	199	0.25
30	B₁	71	71	0.27
31	B₂	3136	3136	16.41
32	B₂	3063	3063	49.76
33	B₂	3040	3040	15.30
34	B₂	1516	1516	15.32
35	B₂	1468	1468	3.20
36	B₂	1439	1439	0.08
37	B₂	1414	1414	45.64
38	B₂	1153	1153	59.32
39	B₂	1028	1028	9.39
40	B₂	982	982	20.60
41	B₂	634	634	3.84
42	B₂	317	317	13.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.278
C2	0.000	0.000	0.072
C3	0.000	1.290	-0.731
C4	0.000	-1.290	-0.731
C5	0.000	2.543	0.131
C6	0.000	-2.543	0.131
H7	0.870	1.272	-1.399
H8	-0.870	1.272	-1.399
H9	-0.870	-1.272	-1.399
H10	0.870	-1.272	-1.399
H11	0.000	3.442	-0.490
H12	-0.878	2.573	0.779
H13	0.878	2.573	0.779
H14	0.000	-3.442	-0.490
H15	0.878	-2.573	0.779
H16	-0.878	-2.573	0.779

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2060	2.3880	2.3880	2.7899	2.7899	3.0893	3.0893	3.0893	3.0893	3.8695	2.7640	2.7640	3.8695	2.7640	2.7640
C2	1.2060		1.5199	1.5199	2.5437	2.5437	2.1308	2.1308	2.1308	2.1308	3.4873	2.8087	2.8087	3.4873	2.8087	2.8087
C3	2.3880	1.5199		2.5805	1.5208	3.9290	1.0973	1.0973	2.7871	2.7871	2.1647	2.1667	2.1667	4.7379	4.2393	4.2393
C4	2.3880	1.5199	2.5805		3.9290	1.5208	2.7871	2.7871	1.0973	1.0973	4.7379	4.2393	4.2393	2.1647	2.1667	2.1667
C5	2.7899	2.5437	1.5208	3.9290		5.0861	2.1714	2.1714	4.2014	4.2014	1.0926	1.0915	1.0915	6.0168	5.2308	5.2308
C6	2.7899	2.5437	3.9290	1.5208	5.0861		4.2014	4.2014	2.1714	2.1714	6.0168	5.2308	5.2308	1.0926	1.0915	1.0915
H7	3.0893	2.1308	1.0973	2.7871	2.1714	4.2014		1.7407	3.0822	2.5436	2.5082	3.0809	2.5365	4.8784	4.4183	4.7518
H8	3.0893	2.1308	1.0973	2.7871	2.1714	4.2014	1.7407		2.5436	3.0822	2.5082	2.5365	3.0809	4.8784	4.7518	4.4183
H9	3.0893	2.1308	2.7871	1.0973	4.2014	2.1714	3.0822	2.5436		1.7407	4.8784	4.4183	4.7518	2.5082	3.0809	2.5365
H10	3.0893	2.1308	2.7871	1.0973	4.2014	2.1714	2.5436	3.0822	1.7407		4.8784	4.7518	4.4183	2.5082	2.5365	3.0809
H11	3.8695	3.4873	2.1647	4.7379	1.0926	6.0168	2.5082	2.5082	4.8784	4.8784		1.7711	1.7711	6.8831	6.2091	6.2091
H12	2.7640	2.8087	2.1667	4.2393	1.0915	5.2308	3.0809	2.5365	4.4183	4.7518	1.7711		1.7566	6.2091	5.4369	5.1453
H13	2.7640	2.8087	2.1667	4.2393	1.0915	5.2308	2.5365	3.0809	4.7518	4.4183	1.7711	1.7566		6.2091	5.1453	5.4369
H14	3.8695	3.4873	4.7379	2.1647	6.0168	1.0926	4.8784	4.8784	2.5082	2.5082	6.8831	6.2091	6.2091		1.7711	1.7711
H15	2.7640	2.8087	4.2393	2.1667	5.2308	1.0915	4.4183	4.7518	3.0809	2.5365	6.2091	5.4369	5.1453	1.7711		1.7566
H16	2.7640	2.8087	4.2393	2.1667	5.2308	1.0915	4.7518	4.4183	2.5365	3.0809	6.2091	5.1453	5.4369	1.7711	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.911	O1	C2	C4	121.911
C2	C3	C5	113.555	C2	C3	H7	107.912
C2	C3	H8	107.912	C2	C4	C6	113.555
C2	C4	H9	107.912	C2	C4	H10	107.912
C3	C2	C4	116.179	C3	C5	H11	110.792
C3	C5	H12	111.014	C3	C5	H13	111.014
C4	C6	H14	110.792	C4	C6	H15	111.014
C4	C6	H16	111.014	C5	C3	H7	111.036
C5	C3	H8	111.036	C6	C4	H9	111.036
C6	C4	H10	111.036	H7	C3	H8	104.963
H9	C4	H10	104.963	H11	C5	H12	108.367
H11	C5	H13	108.367	H12	C5	H13	107.154
H14	C6	H15	108.367	H14	C6	H16	108.367
H15	C6	H16	107.154

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

using model chemistry: wB97X-D/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	-0.305
2	C	0.335
3	C	-0.523
4	C	-0.523
5	C	-0.637
6	C	-0.637
7	H	0.235
8	H	0.235
9	H	0.235
10	H	0.235
11	H	0.216
12	H	0.229
13	H	0.229
14	H	0.216
15	H	0.229
16	H	0.229

<r²>	214.810
(<r²>)^1/2	14.656

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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