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	hartrees
Energy at 0K	-271.545677
Energy at 298.15K	-271.536702
HF Energy	-271.785157
Nuclear repulsion energy	238.231129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3009	35.57
2	A₁	3066	2944	2.36
3	A₁	3033	2912	28.94
4	A₁	1811	1739	108.38
5	A₁	1529	1468	6.95
6	A₁	1493	1434	12.46
7	A₁	1443	1386	8.43
8	A₁	1373	1319	7.25
9	A₁	1125	1080	2.15
10	A₁	1026	986	1.68
11	A₁	784	753	1.52
12	A₁	408	391	0.42
13	A₁	195	187	0.55
14	A₂	3141	3016	0.00
15	A₂	3048	2927	0.00
16	A₂	1523	1463	0.00
17	A₂	1277	1227	0.00
18	A₂	1014	973	0.00
19	A₂	722	693	0.00
20	A₂	204	196	0.00
21	A₂	32	31	0.00
22	B₁	3141	3017	48.30
23	B₁	3060	2938	25.25
24	B₁	1523	1463	11.20
25	B₁	1320	1267	0.84
26	B₁	1153	1107	0.07
27	B₁	830	797	10.86
28	B₁	467	448	0.02
29	B₁	181	173	0.29
30	B₁	67	65	0.17
31	B₂	3133	3009	14.93
32	B₂	3065	2944	45.35
33	B₂	3022	2903	11.02
34	B₂	1528	1468	9.27
35	B₂	1482	1423	2.56
36	B₂	1442	1385	0.62
37	B₂	1403	1348	25.48
38	B₂	1147	1102	70.40
39	B₂	1021	980	11.14
40	B₂	971	933	19.21
41	B₂	624	599	3.96
42	B₂	310	298	13.15

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.068
C3	0.000	1.299	-0.735
C4	0.000	-1.299	-0.735
C5	0.000	2.555	0.134
C6	0.000	-2.555	0.134
H7	0.873	1.282	-1.405
H8	-0.873	1.282	-1.405
H9	-0.873	-1.282	-1.405
H10	0.873	-1.282	-1.405
H11	0.000	3.456	-0.488
H12	-0.881	2.581	0.782
H13	0.881	2.581	0.782
H14	0.000	-3.456	-0.488
H15	0.881	-2.581	0.782
H16	-0.881	-2.581	0.782

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2170	2.4011	2.4011	2.8019	2.8019	3.1046	3.1046	3.1046	3.1046	3.8841	2.7731	2.7731	3.8841	2.7731	2.7731
C2	1.2170		1.5266	1.5266	2.5556	2.5556	2.1385	2.1385	2.1385	2.1385	3.5003	2.8194	2.8194	3.5003	2.8194	2.8194
C3	2.4011	1.5266		2.5972	1.5274	3.9501	1.1002	1.1002	2.8053	2.8053	2.1714	2.1733	2.1733	4.7609	4.2580	4.2580
C4	2.4011	1.5266	2.5972		3.9501	1.5274	2.8053	2.8053	1.1002	1.1002	4.7609	4.2580	4.2580	2.1714	2.1733	2.1733
C5	2.8019	2.5556	1.5274	3.9501		5.1095	2.1793	2.1793	4.2250	4.2250	1.0950	1.0940	1.0940	6.0428	5.2510	5.2510
C6	2.8019	2.5556	3.9501	1.5274	5.1095		4.2250	4.2250	2.1793	2.1793	6.0428	5.2510	5.2510	1.0950	1.0940	1.0940
H7	3.1046	2.1385	1.1002	2.8053	2.1793	4.2250		1.7451	3.1015	2.5640	2.5155	3.0897	2.5441	4.9041	4.4394	4.7731
H8	3.1046	2.1385	1.1002	2.8053	2.1793	4.2250	1.7451		2.5640	3.1015	2.5155	2.5441	3.0897	4.9041	4.7731	4.4394
H9	3.1046	2.1385	2.8053	1.1002	4.2250	2.1793	3.1015	2.5640		1.7451	4.9041	4.4394	4.7731	2.5155	3.0897	2.5441
H10	3.1046	2.1385	2.8053	1.1002	4.2250	2.1793	2.5640	3.1015	1.7451		4.9041	4.7731	4.4394	2.5155	2.5441	3.0897
H11	3.8841	3.5003	2.1714	4.7609	1.0950	6.0428	2.5155	2.5155	4.9041	4.9041		1.7763	1.7763	6.9119	6.2318	6.2318
H12	2.7731	2.8194	2.1733	4.2580	1.0940	5.2510	3.0897	2.5441	4.4394	4.7731	1.7763		1.7615	6.2318	5.4545	5.1622
H13	2.7731	2.8194	2.1733	4.2580	1.0940	5.2510	2.5441	3.0897	4.7731	4.4394	1.7763	1.7615		6.2318	5.1622	5.4545
H14	3.8841	3.5003	4.7609	2.1714	6.0428	1.0950	4.9041	4.9041	2.5155	2.5155	6.9119	6.2318	6.2318		1.7763	1.7763
H15	2.7731	2.8194	4.2580	2.1733	5.2510	1.0940	4.4394	4.7731	3.0897	2.5441	6.2318	5.4545	5.1622	1.7763		1.7615
H16	2.7731	2.8194	4.2580	2.1733	5.2510	1.0940	4.7731	4.4394	2.5441	3.0897	6.2318	5.1622	5.4545	1.7763	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.714	O1	C2	C4	121.714
C2	C3	C5	113.599	C2	C3	H7	107.913
C2	C3	H8	107.913	C2	C4	C6	113.599
C2	C4	H9	107.913	C2	C4	H10	107.913
C3	C2	C4	116.571	C3	C5	H11	110.660
C3	C5	H12	110.936	C3	C5	H13	110.936
C4	C6	H14	110.660	C4	C6	H15	110.936
C4	C6	H16	110.936	C5	C3	H7	111.026
C5	C3	H8	111.026	C6	C4	H9	111.026
C6	C4	H10	111.026	H7	C3	H8	104.931
H9	C4	H10	104.931	H11	C5	H12	108.483
H11	C5	H13	108.483	H12	C5	H13	107.226
H14	C6	H15	108.483	H14	C6	H16	108.483
H15	C6	H16	107.226

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

using model chemistry: G3B3

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	-0.443
2	C	0.457
3	C	-0.349
4	C	-0.349
5	C	-0.432
6	C	-0.432
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.139
12	H	0.161
13	H	0.161
14	H	0.139
15	H	0.161
16	H	0.161

	x	y	z	Total
	0.000	0.000	-2.568	2.568
CHELPG	-0.013	-2.544	0.000	2.544
AIM
ESP	0.001	0.000	-2.546	2.546

<r²>	216.320
(<r²>)^1/2	14.708

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

using model chemistry: G3B3

States and conformations

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