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	hartrees
Energy at 0K	-270.315240
Energy at 298.15K
HF Energy	-270.315240
Nuclear repulsion energy	237.857333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3022	29.15
2	A₁	3062	2957	2.66
3	A₁	3037	2932	20.83
4	A₁	1710	1651	48.86
5	A₁	1564	1510	5.94
6	A₁	1509	1457	25.74
7	A₁	1466	1416	11.11
8	A₁	1362	1315	11.81
9	A₁	1124	1086	4.14
10	A₁	1011	977	1.85
11	A₁	767	741	1.61
12	A₁	415	401	0.33
13	A₁	193	187	0.34
14	A₂	3134	3027	0.00
15	A₂	3056	2951	0.00
16	A₂	1564	1510	0.00
17	A₂	1296	1252	0.00
18	A₂	1039	1004	0.00
19	A₂	726	701	0.00
20	A₂	188	181	0.00
21	A₂	31	30	0.00
22	B₁	3135	3027	46.83
23	B₁	3066	2961	13.95
24	B₁	1564	1510	15.75
25	B₁	1340	1294	0.93
26	B₁	1163	1123	0.66
27	B₁	837	808	14.64
28	B₁	477	460	1.22
29	B₁	150	145	0.14
30	B₁	64	61	0.14
31	B₂	3129	3022	16.62
32	B₂	3062	2957	39.31
33	B₂	3028	2924	11.88
34	B₂	1563	1509	10.26
35	B₂	1501	1449	3.71
36	B₂	1467	1417	11.71
37	B₂	1368	1321	23.74
38	B₂	1137	1098	79.51
39	B₂	1033	998	5.59
40	B₂	952	919	20.03
41	B₂	620	599	1.22
42	B₂	316	305	17.42

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.289
C2	0.000	0.000	0.048
C3	0.000	1.297	-0.762
C4	0.000	-1.297	-0.762
C5	0.000	2.532	0.156
C6	0.000	-2.532	0.156
H7	0.882	1.293	-1.421
H8	-0.882	1.293	-1.421
H9	-0.882	-1.293	-1.421
H10	0.882	-1.293	-1.421
H11	0.000	3.456	-0.433
H12	-0.884	2.520	0.803
H13	0.884	2.520	0.803
H14	0.000	-3.456	-0.433
H15	0.884	-2.520	0.803
H16	-0.884	-2.520	0.803

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2414	2.4272	2.4272	2.7740	2.7740	3.1297	3.1297	3.1297	3.1297	3.8613	2.7141	2.7141	3.8613	2.7141	2.7141
C2	1.2414		1.5296	1.5296	2.5343	2.5343	2.1465	2.1465	2.1465	2.1465	3.4891	2.7749	2.7749	3.4891	2.7749	2.7749
C3	2.4272	1.5296		2.5950	1.5385	3.9380	1.1011	1.1011	2.8148	2.8148	2.1831	2.1735	2.1735	4.7646	4.2191	4.2191
C4	2.4272	1.5296	2.5950		3.9380	1.5385	2.8148	2.8148	1.1011	1.1011	4.7646	4.2191	4.2191	2.1831	2.1735	2.1735
C5	2.7740	2.5343	1.5385	3.9380		5.0639	2.1910	2.1910	4.2303	4.2303	1.0958	1.0952	1.0952	6.0166	5.1690	5.1690
C6	2.7740	2.5343	3.9380	1.5385	5.0639		4.2303	4.2303	2.1910	2.1910	6.0166	5.1690	5.1690	1.0958	1.0952	1.0952
H7	3.1297	2.1465	1.1011	2.8148	2.1910	4.2303		1.7645	3.1306	2.5860	2.5359	3.0933	2.5396	4.9299	4.4138	4.7540
H8	3.1297	2.1465	1.1011	2.8148	2.1910	4.2303	1.7645		2.5860	3.1306	2.5359	2.5396	3.0933	4.9299	4.7540	4.4138
H9	3.1297	2.1465	2.8148	1.1011	4.2303	2.1910	3.1306	2.5860		1.7645	4.9299	4.4138	4.7540	2.5359	3.0933	2.5396
H10	3.1297	2.1465	2.8148	1.1011	4.2303	2.1910	2.5860	3.1306	1.7645		4.9299	4.7540	4.4138	2.5359	2.5396	3.0933
H11	3.8613	3.4891	2.1831	4.7646	1.0958	6.0166	2.5359	2.5359	4.9299	4.9299		1.7848	1.7848	6.9114	6.1656	6.1656
H12	2.7141	2.7749	2.1735	4.2191	1.0952	5.1690	3.0933	2.5396	4.4138	4.7540	1.7848		1.7676	6.1656	5.3404	5.0393
H13	2.7141	2.7749	2.1735	4.2191	1.0952	5.1690	2.5396	3.0933	4.7540	4.4138	1.7848	1.7676		6.1656	5.0393	5.3404
H14	3.8613	3.4891	4.7646	2.1831	6.0166	1.0958	4.9299	4.9299	2.5359	2.5359	6.9114	6.1656	6.1656		1.7848	1.7848
H15	2.7141	2.7749	4.2191	2.1735	5.1690	1.0952	4.4138	4.7540	3.0933	2.5396	6.1656	5.3404	5.0393	1.7848		1.7676
H16	2.7141	2.7749	4.2191	2.1735	5.1690	1.0952	4.7540	4.4138	2.5396	3.0933	6.1656	5.0393	5.3404	1.7848	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.975	O1	C2	C4	121.975
C2	C3	C5	111.383	C2	C3	H7	108.263
C2	C3	H8	108.263	C2	C4	C6	111.383
C2	C4	H9	108.263	C2	C4	H10	108.263
C3	C2	C4	116.050	C3	C5	H11	110.814
C3	C5	H12	110.085	C3	C5	H13	110.085
C4	C6	H14	110.814	C4	C6	H15	110.085
C4	C6	H16	110.085	C5	C3	H7	111.122
C5	C3	H8	111.122	C6	C4	H9	111.122
C6	C4	H10	111.122	H7	C3	H8	106.499
H9	C4	H10	106.499	H11	C5	H12	109.095
H11	C5	H13	109.095	H12	C5	H13	107.598
H14	C6	H15	109.095	H14	C6	H16	109.095
H15	C6	H16	107.598

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

using model chemistry: TPSSh/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	-0.442
2	C	0.448
3	C	-0.513
4	C	-0.513
5	C	-0.576
6	C	-0.576
7	H	0.228
8	H	0.228
9	H	0.228
10	H	0.228
11	H	0.196
12	H	0.218
13	H	0.218
14	H	0.196
15	H	0.218
16	H	0.218

<r²>	214.793
(<r²>)^1/2	14.656

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

using model chemistry: TPSSh/3-21G*

States and conformations

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