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	hartrees
Energy at 0K	-271.743548
Energy at 298.15K
HF Energy	-271.743548
Nuclear repulsion energy	239.201241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3010	38.14
2	A₁	3055	2941	2.38
3	A₁	3032	2919	31.47
4	A₁	1812	1744	125.43
5	A₁	1512	1456	9.35
6	A₁	1472	1418	21.21
7	A₁	1424	1371	14.70
8	A₁	1359	1309	6.31
9	A₁	1123	1081	1.94
10	A₁	1031	992	2.44
11	A₁	789	759	2.14
12	A₁	408	393	0.55
13	A₁	193	185	0.57
14	A₂	3133	3016	0.00
15	A₂	3048	2935	0.00
16	A₂	1505	1449	0.00
17	A₂	1269	1221	0.00
18	A₂	1007	969	0.00
19	A₂	709	682	0.00
20	A₂	200	193	0.00
21	A₂	5	4	0.00
22	B₁	3134	3017	54.42
23	B₁	3060	2946	22.50
24	B₁	1505	1449	19.05
25	B₁	1319	1269	0.54
26	B₁	1142	1100	0.15
27	B₁	826	795	11.98
28	B₁	468	450	0.18
29	B₁	176	170	0.20
30	B₁	68	66	0.20
31	B₂	3126	3009	15.72
32	B₂	3055	2941	50.94
33	B₂	3022	2909	14.50
34	B₂	1512	1456	13.56
35	B₂	1458	1404	3.75
36	B₂	1423	1370	1.62
37	B₂	1395	1343	43.70
38	B₂	1144	1101	59.81
39	B₂	1013	975	11.41
40	B₂	978	942	21.81
41	B₂	627	604	3.05
42	B₂	306	295	13.11

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.071
C3	0.000	1.291	-0.730
C4	0.000	-1.291	-0.730
C5	0.000	2.544	0.130
C6	0.000	-2.544	0.130
H7	0.870	1.273	-1.401
H8	-0.870	1.273	-1.401
H9	-0.870	-1.273	-1.401
H10	0.870	-1.273	-1.401
H11	0.000	3.444	-0.491
H12	-0.878	2.576	0.778
H13	0.878	2.576	0.778
H14	0.000	-3.444	-0.491
H15	0.878	-2.576	0.778
H16	-0.878	-2.576	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2090	2.3895	2.3895	2.7922	2.7922	3.0928	3.0928	3.0928	3.0928	3.8727	2.7677	2.7677	3.8727	2.7677	2.7677
C2	1.2090		1.5199	1.5199	2.5448	2.5448	2.1316	2.1316	2.1316	2.1316	3.4893	2.8120	2.8120	3.4893	2.8120	2.8120
C3	2.3895	1.5199		2.5827	1.5195	3.9307	1.0984	1.0984	2.7894	2.7894	2.1654	2.1672	2.1672	4.7409	4.2431	4.2431
C4	2.3895	1.5199	2.5827		3.9307	1.5195	2.7894	2.7894	1.0984	1.0984	4.7409	4.2431	4.2431	2.1654	2.1672	2.1672
C5	2.7922	2.5448	1.5195	3.9307		5.0882	2.1715	2.1715	4.2033	4.2033	1.0932	1.0921	1.0921	6.0198	5.2353	5.2353
C6	2.7922	2.5448	3.9307	1.5195	5.0882		4.2033	4.2033	2.1715	2.1715	6.0198	5.2353	5.2353	1.0932	1.0921	1.0921
H7	3.0928	2.1316	1.0984	2.7894	2.1715	4.2033		1.7392	3.0830	2.5456	2.5091	3.0825	2.5391	4.8813	4.4230	4.7558
H8	3.0928	2.1316	1.0984	2.7894	2.1715	4.2033	1.7392		2.5456	3.0830	2.5091	2.5391	3.0825	4.8813	4.7558	4.4230
H9	3.0928	2.1316	2.7894	1.0984	4.2033	2.1715	3.0830	2.5456		1.7392	4.8813	4.4230	4.7558	2.5091	3.0825	2.5391
H10	3.0928	2.1316	2.7894	1.0984	4.2033	2.1715	2.5456	3.0830	1.7392		4.8813	4.7558	4.4230	2.5091	2.5391	3.0825
H11	3.8727	3.4893	2.1654	4.7409	1.0932	6.0198	2.5091	2.5091	4.8813	4.8813		1.7708	1.7708	6.8872	6.2145	6.2145
H12	2.7677	2.8120	2.1672	4.2431	1.0921	5.2353	3.0825	2.5391	4.4230	4.7558	1.7708		1.7563	6.2145	5.4434	5.1523
H13	2.7677	2.8120	2.1672	4.2431	1.0921	5.2353	2.5391	3.0825	4.7558	4.4230	1.7708	1.7563		6.2145	5.1523	5.4434
H14	3.8727	3.4893	4.7409	2.1654	6.0198	1.0932	4.8813	4.8813	2.5091	2.5091	6.8872	6.2145	6.2145		1.7708	1.7708
H15	2.7677	2.8120	4.2431	2.1672	5.2353	1.0921	4.4230	4.7558	3.0825	2.5391	6.2145	5.4434	5.1523	1.7708		1.7563
H16	2.7677	2.8120	4.2431	2.1672	5.2353	1.0921	4.7558	4.4230	2.5391	3.0825	6.2145	5.1523	5.4434	1.7708	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.826	O1	C2	C4	121.826
C2	C3	C5	113.706	C2	C3	H7	107.919
C2	C3	H8	107.919	C2	C4	C6	113.706
C2	C4	H9	107.919	C2	C4	H10	107.919
C3	C2	C4	116.348	C3	C5	H11	110.900
C3	C5	H12	111.116	C3	C5	H13	111.116
C4	C6	H14	110.900	C4	C6	H15	111.116
C4	C6	H16	111.116	C5	C3	H7	111.071
C5	C3	H8	111.071	C6	C4	H9	111.071
C6	C4	H10	111.071	H7	C3	H8	104.692
H9	C4	H10	104.692	H11	C5	H12	108.256
H11	C5	H13	108.256	H12	C5	H13	107.048
H14	C6	H15	108.256	H14	C6	H16	108.256
H15	C6	H16	107.048

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

using model chemistry: B3PW91/6-311G*

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	-0.310
2	C	0.340
3	C	-0.529
4	C	-0.529
5	C	-0.646
6	C	-0.646
7	H	0.238
8	H	0.238
9	H	0.238
10	H	0.238
11	H	0.219
12	H	0.233
13	H	0.233
14	H	0.219
15	H	0.233
16	H	0.233

<r²>	215.006
(<r²>)^1/2	14.663

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

using model chemistry: B3PW91/6-311G*

States and conformations

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