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	hartrees
Energy at 0K	-270.203253
Energy at 298.15K
HF Energy	-270.203253
Nuclear repulsion energy	238.466560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3026	21.80
2	A₁	3075	2955	2.51
3	A₁	3052	2933	15.60
4	A₁	1752	1684	56.64
5	A₁	1556	1496	8.64
6	A₁	1505	1446	30.88
7	A₁	1465	1408	13.20
8	A₁	1371	1318	11.22
9	A₁	1132	1088	4.71
10	A₁	1032	992	2.37
11	A₁	784	753	2.17
12	A₁	424	407	0.31
13	A₁	200	192	0.43
14	A₂	3152	3030	0.00
15	A₂	3074	2955	0.00
16	A₂	1556	1496	0.00
17	A₂	1299	1249	0.00
18	A₂	1048	1007	0.00
19	A₂	732	704	0.00
20	A₂	193	185	0.00
21	A₂	33	32	0.00
22	B₁	3153	3031	34.09
23	B₁	3085	2966	9.72
24	B₁	1556	1496	19.47
25	B₁	1348	1295	0.60
26	B₁	1167	1122	0.80
27	B₁	850	817	18.50
28	B₁	486	468	1.48
29	B₁	158	152	0.14
30	B₁	66	64	0.14
31	B₂	3148	3026	12.50
32	B₂	3074	2955	31.83
33	B₂	3043	2925	12.31
34	B₂	1556	1495	12.51
35	B₂	1494	1436	3.53
36	B₂	1465	1408	20.02
37	B₂	1379	1325	33.25
38	B₂	1149	1105	76.30
39	B₂	1045	1005	2.10
40	B₂	968	930	22.33
41	B₂	634	609	1.21
42	B₂	321	309	17.57

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.058
C3	0.000	1.290	-0.753
C4	0.000	-1.290	-0.753
C5	0.000	2.530	0.146
C6	0.000	-2.530	0.146
H7	0.881	1.281	-1.413
H8	-0.881	1.281	-1.413
H9	-0.881	-1.281	-1.413
H10	0.881	-1.281	-1.413
H11	0.000	3.447	-0.454
H12	-0.883	2.530	0.793
H13	0.883	2.530	0.793
H14	0.000	-3.447	-0.454
H15	0.883	-2.530	0.793
H16	-0.883	-2.530	0.793

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2341	2.4177	2.4177	2.7779	2.7779	3.1194	3.1194	3.1194	3.1194	3.8636	2.7250	2.7250	3.8636	2.7250	2.7250
C2	1.2341		1.5236	1.5236	2.5320	2.5320	2.1396	2.1396	2.1396	2.1396	3.4844	2.7782	2.7782	3.4844	2.7782	2.7782
C3	2.4177	1.5236		2.5799	1.5318	3.9247	1.1004	1.1004	2.7962	2.7962	2.1773	2.1694	2.1694	4.7460	4.2140	4.2140
C4	2.4177	1.5236	2.5799		3.9247	1.5318	2.7962	2.7962	1.1004	1.1004	4.7460	4.2140	4.2140	2.1773	2.1694	2.1694
C5	2.7779	2.5320	1.5318	3.9247		5.0609	2.1833	2.1833	4.2105	4.2105	1.0951	1.0946	1.0946	6.0071	5.1770	5.1770
C6	2.7779	2.5320	3.9247	1.5318	5.0609		4.2105	4.2105	2.1833	2.1833	6.0071	5.1770	5.1770	1.0951	1.0946	1.0946
H7	3.1194	2.1396	1.1004	2.7962	2.1833	4.2105		1.7612	3.1082	2.5612	2.5272	3.0879	2.5351	4.9032	4.4027	4.7426
H8	3.1194	2.1396	1.1004	2.7962	2.1833	4.2105	1.7612		2.5612	3.1082	2.5272	2.5351	3.0879	4.9032	4.7426	4.4027
H9	3.1194	2.1396	2.7962	1.1004	4.2105	2.1833	3.1082	2.5612		1.7612	4.9032	4.4027	4.7426	2.5272	3.0879	2.5351
H10	3.1194	2.1396	2.7962	1.1004	4.2105	2.1833	2.5612	3.1082	1.7612		4.9032	4.7426	4.4027	2.5272	2.5351	3.0879
H11	3.8636	3.4844	2.1773	4.7460	1.0951	6.0071	2.5272	2.5272	4.9032	4.9032		1.7820	1.7820	6.8933	6.1684	6.1684
H12	2.7250	2.7782	2.1694	4.2140	1.0946	5.1770	3.0879	2.5351	4.4027	4.7426	1.7820		1.7650	6.1684	5.3581	5.0590
H13	2.7250	2.7782	2.1694	4.2140	1.0946	5.1770	2.5351	3.0879	4.7426	4.4027	1.7820	1.7650		6.1684	5.0590	5.3581
H14	3.8636	3.4844	4.7460	2.1773	6.0071	1.0951	4.9032	4.9032	2.5272	2.5272	6.8933	6.1684	6.1684		1.7820	1.7820
H15	2.7250	2.7782	4.2140	2.1694	5.1770	1.0946	4.4027	4.7426	3.0879	2.5351	6.1684	5.3581	5.0590	1.7820		1.7650
H16	2.7250	2.7782	4.2140	2.1694	5.1770	1.0946	4.7426	4.4027	2.5351	3.0879	6.1684	5.0590	5.3581	1.7820	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.149	O1	C2	C4	122.149
C2	C3	C5	111.927	C2	C3	H7	108.171
C2	C3	H8	108.171	C2	C4	C6	111.927
C2	C4	H9	108.171	C2	C4	H10	108.171
C3	C2	C4	115.703	C3	C5	H11	110.868
C3	C5	H12	110.267	C3	C5	H13	110.267
C4	C6	H14	110.868	C4	C6	H15	110.267
C4	C6	H16	110.267	C5	C3	H7	111.022
C5	C3	H8	111.022	C6	C4	H9	111.022
C6	C4	H10	111.022	H7	C3	H8	106.303
H9	C4	H10	106.303	H11	C5	H12	108.947
H11	C5	H13	108.947	H12	C5	H13	107.463
H14	C6	H15	108.947	H14	C6	H16	108.947
H15	C6	H16	107.463

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

using model chemistry: B3PW91/3-21G

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	-0.447
2	C	0.457
3	C	-0.533
4	C	-0.533
5	C	-0.605
6	C	-0.605
7	H	0.237
8	H	0.237
9	H	0.237
10	H	0.237
11	H	0.205
12	H	0.227
13	H	0.227
14	H	0.205
15	H	0.227
16	H	0.227

<r²>	214.016
(<r²>)^1/2	14.629

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

using model chemistry: B3PW91/3-21G

States and conformations

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