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	hartrees
Energy at 0K	-271.791418
Energy at 298.15K
HF Energy	-271.791418
Nuclear repulsion energy	239.577948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3126	26.75
2	A₁	3054	3054	1.97
3	A₁	3031	3031	23.42
4	A₁	1799	1799	131.62
5	A₁	1492	1492	7.39
6	A₁	1454	1454	19.96
7	A₁	1410	1410	11.43
8	A₁	1350	1350	6.68
9	A₁	1118	1118	2.14
10	A₁	1026	1026	1.99
11	A₁	787	787	2.69
12	A₁	408	408	0.52
13	A₁	192	192	0.83
14	A₂	3131	3131	0.00
15	A₂	3049	3049	0.00
16	A₂	1484	1484	0.00
17	A₂	1259	1259	0.00
18	A₂	997	997	0.00
19	A₂	704	704	0.00
20	A₂	198	198	0.00
21	A₂	35	35	0.00
22	B₁	3132	3132	38.84
23	B₁	3060	3060	14.00
24	B₁	1484	1484	15.44
25	B₁	1304	1304	0.42
26	B₁	1136	1136	0.09
27	B₁	821	821	10.70
28	B₁	466	466	0.03
29	B₁	177	177	0.30
30	B₁	68	68	0.30
31	B₂	3126	3126	11.51
32	B₂	3053	3053	44.06
33	B₂	3021	3021	15.93
34	B₂	1492	1492	11.97
35	B₂	1440	1440	2.58
36	B₂	1409	1409	1.76
37	B₂	1385	1385	38.86
38	B₂	1141	1141	56.44
39	B₂	1008	1008	14.15
40	B₂	975	975	21.41
41	B₂	624	624	3.21
42	B₂	303	303	12.45

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.075
C3	0.000	1.287	-0.726
C4	0.000	-1.287	-0.726
C5	0.000	2.543	0.124
C6	0.000	-2.543	0.124
H7	0.868	1.260	-1.394
H8	-0.868	1.260	-1.394
H9	-0.868	-1.260	-1.394
H10	0.868	-1.260	-1.394
H11	0.000	3.434	-0.505
H12	-0.877	2.578	0.770
H13	0.877	2.578	0.770
H14	0.000	-3.434	-0.505
H15	0.877	-2.578	0.770
H16	-0.877	-2.578	0.770

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2082	2.3861	2.3861	2.7952	2.7952	3.0842	3.0842	3.0842	3.0842	3.8724	2.7711	2.7711	3.8724	2.7711	2.7711
C2	1.2082		1.5158	1.5158	2.5439	2.5439	2.1218	2.1218	2.1218	2.1218	3.4831	2.8104	2.8104	3.4831	2.8104	2.8104
C3	2.3861	1.5158		2.5735	1.5172	3.9234	1.0961	1.0961	2.7729	2.7729	2.1589	2.1622	2.1622	4.7263	4.2361	4.2361
C4	2.3861	1.5158	2.5735		3.9234	1.5172	2.7729	2.7729	1.0961	1.0961	4.7263	4.2361	4.2361	2.1589	2.1622	2.1622
C5	2.7952	2.5439	1.5172	3.9234		5.0869	2.1692	2.1692	4.1868	4.1868	1.0909	1.0901	1.0901	6.0109	5.2361	5.2361
C6	2.7952	2.5439	3.9234	1.5172	5.0869		4.1868	4.1868	2.1692	2.1692	6.0109	5.2361	5.2361	1.0909	1.0901	1.0901
H7	3.0842	2.1218	1.0961	2.7729	2.1692	4.1868		1.7369	3.0613	2.5209	2.5040	3.0770	2.5338	4.8565	4.4066	4.7398
H8	3.0842	2.1218	1.0961	2.7729	2.1692	4.1868	1.7369		2.5209	3.0613	2.5040	2.5338	3.0770	4.8565	4.7398	4.4066
H9	3.0842	2.1218	2.7729	1.0961	4.1868	2.1692	3.0613	2.5209		1.7369	4.8565	4.4066	4.7398	2.5040	3.0770	2.5338
H10	3.0842	2.1218	2.7729	1.0961	4.1868	2.1692	2.5209	3.0613	1.7369		4.8565	4.7398	4.4066	2.5040	2.5338	3.0770
H11	3.8724	3.4831	2.1589	4.7263	1.0909	6.0109	2.5040	2.5040	4.8565	4.8565		1.7692	1.7692	6.8688	6.2085	6.2085
H12	2.7711	2.8104	2.1622	4.2361	1.0901	5.2361	3.0770	2.5338	4.4066	4.7398	1.7692		1.7545	6.2085	5.4463	5.1560
H13	2.7711	2.8104	2.1622	4.2361	1.0901	5.2361	2.5338	3.0770	4.7398	4.4066	1.7692	1.7545		6.2085	5.1560	5.4463
H14	3.8724	3.4831	4.7263	2.1589	6.0109	1.0909	4.8565	4.8565	2.5040	2.5040	6.8688	6.2085	6.2085		1.7692	1.7692
H15	2.7711	2.8104	4.2361	2.1622	5.2361	1.0901	4.4066	4.7398	3.0770	2.5338	6.2085	5.4463	5.1560	1.7692		1.7545
H16	2.7711	2.8104	4.2361	2.1622	5.2361	1.0901	4.7398	4.4066	2.5338	3.0770	6.2085	5.1560	5.4463	1.7692	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.908	O1	C2	C4	121.908
C2	C3	C5	114.019	C2	C3	H7	107.569
C2	C3	H8	107.569	C2	C4	C6	114.019
C2	C4	H9	107.569	C2	C4	H10	107.569
C3	C2	C4	116.183	C3	C5	H11	110.686
C3	C5	H12	110.997	C3	C5	H13	110.997
C4	C6	H14	110.686	C4	C6	H15	110.997
C4	C6	H16	110.997	C5	C3	H7	111.188
C5	C3	H8	111.188	C6	C4	H9	111.188
C6	C4	H10	111.188	H7	C3	H8	104.805
H9	C4	H10	104.805	H11	C5	H12	108.430
H11	C5	H13	108.430	H12	C5	H13	107.175
H14	C6	H15	108.430	H14	C6	H16	108.430
H15	C6	H16	107.175

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

using model chemistry: B3PW91/Def2TZVPP

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	-0.306
2	C	0.188
3	C	-0.111
4	C	-0.111
5	C	-0.242
6	C	-0.242
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076
11	H	0.083
12	H	0.088
13	H	0.088
14	H	0.083
15	H	0.088
16	H	0.088

<r²>	214.426
(<r²>)^1/2	14.643

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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