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	hartrees
Energy at 0K	-271.784821
Energy at 298.15K
HF Energy	-271.784821
Nuclear repulsion energy	239.530188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3012	26.50
2	A₁	3051	2944	1.74
3	A₁	3028	2922	23.68
4	A₁	1794	1731	136.00
5	A₁	1492	1439	7.12
6	A₁	1452	1402	20.64
7	A₁	1408	1359	11.07
8	A₁	1350	1303	6.14
9	A₁	1117	1078	2.32
10	A₁	1025	990	1.91
11	A₁	786	759	2.80
12	A₁	407	393	0.50
13	A₁	191	184	0.99
14	A₂	3126	3017	0.00
15	A₂	3045	2938	0.00
16	A₂	1483	1431	0.00
17	A₂	1259	1215	0.00
18	A₂	997	962	0.00
19	A₂	703	678	0.00
20	A₂	196	189	0.00
21	A₂	36	35	0.00
22	B₁	3127	3018	38.73
23	B₁	3056	2949	13.51
24	B₁	1483	1431	15.44
25	B₁	1304	1259	0.33
26	B₁	1136	1096	0.10
27	B₁	819	791	10.53
28	B₁	465	449	0.01
29	B₁	175	169	0.32
30	B₁	69	67	0.34
31	B₂	3121	3012	11.54
32	B₂	3050	2944	44.71
33	B₂	3018	2913	16.42
34	B₂	1492	1440	12.08
35	B₂	1438	1388	2.59
36	B₂	1407	1358	1.48
37	B₂	1384	1336	37.13
38	B₂	1140	1100	55.51
39	B₂	1007	972	14.02
40	B₂	973	939	21.35
41	B₂	623	601	3.14
42	B₂	302	292	12.20

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.076
C3	0.000	1.286	-0.725
C4	0.000	-1.286	-0.725
C5	0.000	2.544	0.123
C6	0.000	-2.544	0.123
H7	0.868	1.259	-1.393
H8	-0.868	1.259	-1.393
H9	-0.868	-1.259	-1.393
H10	0.868	-1.259	-1.393
H11	0.000	3.434	-0.508
H12	-0.877	2.580	0.769
H13	0.877	2.580	0.769
H14	0.000	-3.434	-0.508
H15	0.877	-2.580	0.769
H16	-0.877	-2.580	0.769

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2092	2.3871	2.3871	2.7972	2.7972	3.0848	3.0848	3.0848	3.0848	3.8741	2.7732	2.7732	3.8741	2.7732	2.7732
C2	1.2092		1.5157	1.5157	2.5448	2.5448	2.1213	2.1213	2.1213	2.1213	3.4834	2.8115	2.8115	3.4834	2.8115	2.8115
C3	2.3871	1.5157		2.5729	1.5173	3.9236	1.0959	1.0959	2.7716	2.7716	2.1587	2.1623	2.1623	4.7256	4.2367	4.2367
C4	2.3871	1.5157	2.5729		3.9236	1.5173	2.7716	2.7716	1.0959	1.0959	4.7256	4.2367	4.2367	2.1587	2.1623	2.1623
C5	2.7972	2.5448	1.5173	3.9236		5.0887	2.1691	2.1691	4.1860	4.1860	1.0908	1.0900	1.0900	6.0117	5.2385	5.2385
C6	2.7972	2.5448	3.9236	1.5173	5.0887		4.1860	4.1860	2.1691	2.1691	6.0117	5.2385	5.2385	1.0908	1.0900	1.0900
H7	3.0848	2.1213	1.0959	2.7716	2.1691	4.1860		1.7369	3.0596	2.5188	2.5035	3.0768	2.5336	4.8547	4.4062	4.7394
H8	3.0848	2.1213	1.0959	2.7716	2.1691	4.1860	1.7369		2.5188	3.0596	2.5035	2.5336	3.0768	4.8547	4.7394	4.4062
H9	3.0848	2.1213	2.7716	1.0959	4.1860	2.1691	3.0596	2.5188		1.7369	4.8547	4.4062	4.7394	2.5035	3.0768	2.5336
H10	3.0848	2.1213	2.7716	1.0959	4.1860	2.1691	2.5188	3.0596	1.7369		4.8547	4.7394	4.4062	2.5035	2.5336	3.0768
H11	3.8741	3.4834	2.1587	4.7256	1.0908	6.0117	2.5035	2.5035	4.8547	4.8547		1.7692	1.7692	6.8682	6.2101	6.2101
H12	2.7732	2.8115	2.1623	4.2367	1.0900	5.2385	3.0768	2.5336	4.4062	4.7394	1.7692		1.7545	6.2101	5.4495	5.1594
H13	2.7732	2.8115	2.1623	4.2367	1.0900	5.2385	2.5336	3.0768	4.7394	4.4062	1.7692	1.7545		6.2101	5.1594	5.4495
H14	3.8741	3.4834	4.7256	2.1587	6.0117	1.0908	4.8547	4.8547	2.5035	2.5035	6.8682	6.2101	6.2101		1.7692	1.7692
H15	2.7732	2.8115	4.2367	2.1623	5.2385	1.0900	4.4062	4.7394	3.0768	2.5336	6.2101	5.4495	5.1594	1.7692		1.7545
H16	2.7732	2.8115	4.2367	2.1623	5.2385	1.0900	4.7394	4.4062	2.5336	3.0768	6.2101	5.1594	5.4495	1.7692	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.926	O1	C2	C4	121.926
C2	C3	C5	114.072	C2	C3	H7	107.540
C2	C3	H8	107.540	C2	C4	C6	114.072
C2	C4	H9	107.540	C2	C4	H10	107.540
C3	C2	C4	116.148	C3	C5	H11	110.658
C3	C5	H12	110.995	C3	C5	H13	110.995
C4	C6	H14	110.658	C4	C6	H15	110.995
C4	C6	H16	110.995	C5	C3	H7	111.179
C5	C3	H8	111.179	C6	C4	H9	111.179
C6	C4	H10	111.179	H7	C3	H8	104.824
H9	C4	H10	104.824	H11	C5	H12	108.442
H11	C5	H13	108.442	H12	C5	H13	107.187
H14	C6	H15	108.442	H14	C6	H16	108.442
H15	C6	H16	107.187

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.798
2	C	0.851
3	C	-0.295
4	C	-0.295
5	C	-0.739
6	C	-0.739
7	H	0.195
8	H	0.195
9	H	0.195
10	H	0.195
11	H	0.184
12	H	0.217
13	H	0.217
14	H	0.184
15	H	0.217
16	H	0.217

<r²>	214.540
(<r²>)^1/2	14.647

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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