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	hartrees
Energy at 0K	-271.776871
Energy at 298.15K
HF Energy	-271.776871
Nuclear repulsion energy	239.547611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2986	26.85
2	A₁	3048	2918	1.56
3	A₁	3024	2895	22.91
4	A₁	1803	1726	136.15
5	A₁	1494	1430	7.34
6	A₁	1454	1392	21.87
7	A₁	1409	1349	10.90
8	A₁	1348	1290	5.90
9	A₁	1116	1068	2.26
10	A₁	1025	982	1.91
11	A₁	785	752	2.90
12	A₁	408	390	0.51
13	A₁	191	183	1.00
14	A₂	3125	2992	0.00
15	A₂	3041	2912	0.00
16	A₂	1484	1421	0.00
17	A₂	1256	1202	0.00
18	A₂	995	953	0.00
19	A₂	701	671	0.00
20	A₂	197	188	0.00
21	A₂	30	28	0.00
22	B₁	3125	2992	38.90
23	B₁	3053	2922	13.71
24	B₁	1485	1421	16.20
25	B₁	1302	1247	0.30
26	B₁	1133	1085	0.10
27	B₁	818	783	10.34
28	B₁	465	445	0.01
29	B₁	175	168	0.29
30	B₁	69	66	0.33
31	B₂	3119	2986	11.63
32	B₂	3048	2918	44.52
33	B₂	3015	2886	16.64
34	B₂	1493	1430	11.85
35	B₂	1440	1378	2.75
36	B₂	1408	1348	1.73
37	B₂	1383	1324	38.20
38	B₂	1139	1090	55.16
39	B₂	1006	963	13.75
40	B₂	973	931	21.94
41	B₂	624	597	3.04
42	B₂	302	289	12.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.076
C3	0.000	1.287	-0.726
C4	0.000	-1.287	-0.726
C5	0.000	2.544	0.124
C6	0.000	-2.544	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	3.435	-0.505
H12	-0.877	2.580	0.770
H13	0.877	2.580	0.770
H14	0.000	-3.435	-0.505
H15	0.877	-2.580	0.770
H16	-0.877	-2.580	0.770

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2074	2.3862	2.3862	2.7961	2.7961	3.0841	3.0841	3.0841	3.0841	3.8732	2.7727	2.7727	3.8732	2.7727	2.7727
C2	1.2074		1.5163	1.5163	2.5447	2.5447	2.1221	2.1221	2.1221	2.1221	3.4842	2.8116	2.8116	3.4842	2.8116	2.8116
C3	2.3862	1.5163		2.5735	1.5177	3.9241	1.0961	1.0961	2.7722	2.7722	2.1599	2.1630	2.1630	4.7272	4.2375	4.2375
C4	2.3862	1.5163	2.5735		3.9241	1.5177	2.7722	2.7722	1.0961	1.0961	4.7272	4.2375	4.2375	2.1599	2.1630	2.1630
C5	2.7961	2.5447	1.5177	3.9241		5.0885	2.1699	2.1699	4.1867	4.1867	1.0908	1.0900	1.0900	6.0126	5.2385	5.2385
C6	2.7961	2.5447	3.9241	1.5177	5.0885		4.1867	4.1867	2.1699	2.1699	6.0126	5.2385	5.2385	1.0908	1.0900	1.0900
H7	3.0841	2.1221	1.0961	2.7722	2.1699	4.1867		1.7369	3.0601	2.5194	2.5055	3.0778	2.5350	4.8567	4.4074	4.7404
H8	3.0841	2.1221	1.0961	2.7722	2.1699	4.1867	1.7369		2.5194	3.0601	2.5055	2.5350	3.0778	4.8567	4.7404	4.4074
H9	3.0841	2.1221	2.7722	1.0961	4.1867	2.1699	3.0601	2.5194		1.7369	4.8567	4.4074	4.7404	2.5055	3.0778	2.5350
H10	3.0841	2.1221	2.7722	1.0961	4.1867	2.1699	2.5194	3.0601	1.7369		4.8567	4.7404	4.4074	2.5055	2.5350	3.0778
H11	3.8732	3.4842	2.1599	4.7272	1.0908	6.0126	2.5055	2.5055	4.8567	4.8567		1.7685	1.7685	6.8707	6.2110	6.2110
H12	2.7727	2.8116	2.1630	4.2375	1.0900	5.2385	3.0778	2.5350	4.4074	4.7404	1.7685		1.7540	6.2110	5.4494	5.1594
H13	2.7727	2.8116	2.1630	4.2375	1.0900	5.2385	2.5350	3.0778	4.7404	4.4074	1.7685	1.7540		6.2110	5.1594	5.4494
H14	3.8732	3.4842	4.7272	2.1599	6.0126	1.0908	4.8567	4.8567	2.5055	2.5055	6.8707	6.2110	6.2110		1.7685	1.7685
H15	2.7727	2.8116	4.2375	2.1630	5.2385	1.0900	4.4074	4.7404	3.0778	2.5350	6.2110	5.4494	5.1594	1.7685		1.7540
H16	2.7727	2.8116	4.2375	2.1630	5.2385	1.0900	4.7404	4.4074	2.5350	3.0778	6.2110	5.1594	5.4494	1.7685	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.942	O1	C2	C4	121.942
C2	C3	C5	114.011	C2	C3	H7	107.556
C2	C3	H8	107.556	C2	C4	C6	114.011
C2	C4	H9	107.556	C2	C4	H10	107.556
C3	C2	C4	116.116	C3	C5	H11	110.732
C3	C5	H12	111.032	C3	C5	H13	111.032
C4	C6	H14	110.732	C4	C6	H15	111.032
C4	C6	H16	111.032	C5	C3	H7	111.208
C5	C3	H8	111.208	C6	C4	H9	111.208
C6	C4	H10	111.208	H7	C3	H8	104.798
H9	C4	H10	104.798	H11	C5	H12	108.382
H11	C5	H13	108.382	H12	C5	H13	107.151
H14	C6	H15	108.382	H14	C6	H16	108.382
H15	C6	H16	107.151

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.742
2	C	0.273
3	C	-0.121
4	C	-0.121
5	C	-0.344
6	C	-0.344
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148
11	H	0.122
12	H	0.141
13	H	0.141
14	H	0.122
15	H	0.141
16	H	0.141

<r²>	214.545
(<r²>)^1/2	14.647

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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