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	hartrees
Energy at 0K	-271.816780
Energy at 298.15K
HF Energy	-271.816780
Nuclear repulsion energy	238.058135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	3025	31.87
2	A₁	3046	2956	1.24
3	A₁	3024	2934	29.17
4	A₁	1770	1718	134.01
5	A₁	1473	1430	7.23
6	A₁	1440	1398	16.80
7	A₁	1396	1355	10.97
8	A₁	1341	1301	5.02
9	A₁	1110	1077	2.20
10	A₁	1021	991	1.92
11	A₁	781	757	2.07
12	A₁	407	395	0.54
13	A₁	194	188	1.02
14	A₂	3123	3031	0.00
15	A₂	3040	2950	0.00
16	A₂	1466	1422	0.00
17	A₂	1249	1212	0.00
18	A₂	990	961	0.00
19	A₂	700	679	0.00
20	A₂	205	199	0.00
21	A₂	21i	21i	0.00
22	B₁	3124	3031	47.33
23	B₁	3052	2962	18.65
24	B₁	1466	1423	13.74
25	B₁	1293	1255	0.53
26	B₁	1128	1095	0.07
27	B₁	813	789	8.64
28	B₁	465	451	0.01
29	B₁	188	183	0.31
30	B₁	64	62	0.34
31	B₂	3117	3024	13.09
32	B₂	3046	2955	49.02
33	B₂	3013	2924	16.02
34	B₂	1474	1430	12.13
35	B₂	1427	1385	1.95
36	B₂	1395	1354	0.16
37	B₂	1376	1335	33.40
38	B₂	1135	1101	53.71
39	B₂	1003	973	13.83
40	B₂	966	938	19.87
41	B₂	618	600	3.73
42	B₂	304	295	12.21

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.074
C3	0.000	1.295	-0.728
C4	0.000	-1.295	-0.728
C5	0.000	2.561	0.124
C6	0.000	-2.561	0.124
H7	0.875	1.269	-1.399
H8	-0.875	1.269	-1.399
H9	-0.875	-1.269	-1.399
H10	0.875	-1.269	-1.399
H11	0.000	3.454	-0.516
H12	-0.884	2.598	0.773
H13	0.884	2.598	0.773
H14	0.000	-3.454	-0.516
H15	0.884	-2.598	0.773
H16	-0.884	-2.598	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2178	2.3998	2.3998	2.8150	2.8150	3.1017	3.1017	3.1017	3.1017	3.8984	2.7930	2.7930	3.8984	2.7930	2.7930
C2	1.2178		1.5234	1.5234	2.5616	2.5616	2.1326	2.1326	2.1326	2.1326	3.5039	2.8319	2.8319	3.5039	2.8319	2.8319
C3	2.3998	1.5234		2.5895	1.5265	3.9490	1.1027	1.1027	2.7910	2.7910	2.1696	2.1758	2.1758	4.7534	4.2649	4.2649
C4	2.3998	1.5234	2.5895		3.9490	1.5265	2.7910	2.7910	1.1027	1.1027	4.7534	4.2649	4.2649	2.1696	2.1758	2.1758
C5	2.8150	2.5616	1.5265	3.9490		5.1223	2.1805	2.1805	4.2141	4.2141	1.0983	1.0973	1.0973	6.0490	5.2745	5.2745
C6	2.8150	2.5616	3.9490	1.5265	5.1223		4.2141	4.2141	2.1805	2.1805	6.0490	5.2745	5.2745	1.0983	1.0973	1.0973
H7	3.1017	2.1326	1.1027	2.7910	2.1805	4.2141		1.7495	3.0831	2.5387	2.5136	3.0948	2.5465	4.8842	4.4357	4.7717
H8	3.1017	2.1326	1.1027	2.7910	2.1805	4.2141	1.7495		2.5387	3.0831	2.5136	2.5465	3.0948	4.8842	4.7717	4.4357
H9	3.1017	2.1326	2.7910	1.1027	4.2141	2.1805	3.0831	2.5387		1.7495	4.8842	4.4357	4.7717	2.5136	3.0948	2.5465
H10	3.1017	2.1326	2.7910	1.1027	4.2141	2.1805	2.5387	3.0831	1.7495		4.8842	4.7717	4.4357	2.5136	2.5465	3.0948
H11	3.8984	3.5039	2.1696	4.7534	1.0983	6.0490	2.5136	2.5136	4.8842	4.8842		1.7817	1.7817	6.9078	6.2505	6.2505
H12	2.7930	2.8319	2.1758	4.2649	1.0973	5.2745	3.0948	2.5465	4.4357	4.7717	1.7817		1.7681	6.2505	5.4887	5.1961
H13	2.7930	2.8319	2.1758	4.2649	1.0973	5.2745	2.5465	3.0948	4.7717	4.4357	1.7817	1.7681		6.2505	5.1961	5.4887
H14	3.8984	3.5039	4.7534	2.1696	6.0490	1.0983	4.8842	4.8842	2.5136	2.5136	6.9078	6.2505	6.2505		1.7817	1.7817
H15	2.7930	2.8319	4.2649	2.1758	5.2745	1.0973	4.4357	4.7717	3.0948	2.5465	6.2505	5.4887	5.1961	1.7817		1.7681
H16	2.7930	2.8319	4.2649	2.1758	5.2745	1.0973	4.7717	4.4357	2.5465	3.0948	6.2505	5.1961	5.4887	1.7817	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.799	O1	C2	C4	121.799
C2	C3	C5	114.257	C2	C3	H7	107.519
C2	C3	H8	107.519	C2	C4	C6	114.257
C2	C4	H9	107.519	C2	C4	H10	107.519
C3	C2	C4	116.402	C3	C5	H11	110.435
C3	C5	H12	110.987	C3	C5	H13	110.987
C4	C6	H14	110.435	C4	C6	H15	110.987
C4	C6	H16	110.987	C5	C3	H7	111.029
C5	C3	H8	111.029	C6	C4	H9	111.029
C6	C4	H10	111.029	H7	C3	H8	104.985
H9	C4	H10	104.985	H11	C5	H12	108.490
H11	C5	H13	108.490	H12	C5	H13	107.344
H14	C6	H15	108.490	H14	C6	H16	108.490
H15	C6	H16	107.344

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	-0.569
2	C	0.022
3	C	0.790
4	C	0.790
5	C	0.894
6	C	0.894
7	H	-0.328
8	H	-0.328
9	H	-0.328
10	H	-0.328
11	H	-0.258
12	H	-0.248
13	H	-0.248
14	H	-0.258
15	H	-0.248
16	H	-0.248

<r²>	217.421
(<r²>)^1/2	14.745

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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