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	hartrees
Energy at 0K	-271.736257
Energy at 298.15K
HF Energy	-271.736257
Nuclear repulsion energy	239.203255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3011	27.12
2	A₁	3083	2934	2.07
3	A₁	3060	2912	26.89
4	A₁	1826	1738	141.31
5	A₁	1506	1434	8.80
6	A₁	1469	1398	18.66
7	A₁	1424	1356	16.37
8	A₁	1361	1296	5.03
9	A₁	1128	1074	1.72
10	A₁	1036	986	3.09
11	A₁	797	758	2.36
12	A₁	413	393	0.43
13	A₁	193	184	0.94
14	A₂	3170	3018	0.00
15	A₂	3086	2937	0.00
16	A₂	1499	1426	0.00
17	A₂	1265	1204	0.00
18	A₂	1003	955	0.00
19	A₂	711	676	0.00
20	A₂	203	193	0.00
21	A₂	17	16	0.00
22	B₁	3171	3018	38.49
23	B₁	3096	2947	16.07
24	B₁	1499	1427	18.44
25	B₁	1311	1248	0.98
26	B₁	1142	1087	0.29
27	B₁	826	786	11.25
28	B₁	468	445	0.05
29	B₁	183	174	0.24
30	B₁	68	65	0.31
31	B₂	3163	3011	12.84
32	B₂	3082	2933	48.63
33	B₂	3051	2904	13.85
34	B₂	1507	1434	14.27
35	B₂	1455	1384	2.78
36	B₂	1424	1356	0.00
37	B₂	1403	1335	44.35
38	B₂	1150	1094	54.14
39	B₂	1020	971	12.16
40	B₂	984	937	18.19
41	B₂	629	598	3.37
42	B₂	305	290	12.34

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.070
C3	0.000	1.290	-0.729
C4	0.000	-1.290	-0.729
C5	0.000	2.544	0.128
C6	0.000	-2.544	0.128
H7	0.871	1.267	-1.397
H8	-0.871	1.267	-1.397
H9	-0.871	-1.267	-1.397
H10	0.871	-1.267	-1.397
H11	0.000	3.439	-0.499
H12	-0.879	2.575	0.775
H13	0.879	2.575	0.775
H14	0.000	-3.439	-0.499
H15	0.879	-2.575	0.775
H16	-0.879	-2.575	0.775

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2145	2.3912	2.3912	2.7946	2.7946	3.0912	3.0912	3.0912	3.0912	3.8739	2.7684	2.7684	3.8739	2.7684	2.7684
C2	1.2145		1.5172	1.5172	2.5449	2.5449	2.1252	2.1252	2.1252	2.1252	3.4858	2.8112	2.8112	3.4858	2.8112	2.8112
C3	2.3912	1.5172		2.5795	1.5194	3.9286	1.0978	1.0978	2.7823	2.7823	2.1617	2.1654	2.1654	4.7345	4.2397	4.2397
C4	2.3912	1.5172	2.5795		3.9286	1.5194	2.7823	2.7823	1.0978	1.0978	4.7345	4.2397	4.2397	2.1617	2.1654	2.1654
C5	2.7946	2.5449	1.5194	3.9286		5.0884	2.1718	2.1718	4.1964	4.1964	1.0927	1.0919	1.0919	6.0161	5.2346	5.2346
C6	2.7946	2.5449	3.9286	1.5194	5.0884		4.1964	4.1964	2.1718	2.1718	6.0161	5.2346	5.2346	1.0927	1.0919	1.0919
H7	3.0912	2.1252	1.0978	2.7823	2.1718	4.1964		1.7415	3.0746	2.5339	2.5068	3.0812	2.5363	4.8696	4.4141	4.7482
H8	3.0912	2.1252	1.0978	2.7823	2.1718	4.1964	1.7415		2.5339	3.0746	2.5068	2.5363	3.0812	4.8696	4.7482	4.4141
H9	3.0912	2.1252	2.7823	1.0978	4.1964	2.1718	3.0746	2.5339		1.7415	4.8696	4.4141	4.7482	2.5068	3.0812	2.5363
H10	3.0912	2.1252	2.7823	1.0978	4.1964	2.1718	2.5339	3.0746	1.7415		4.8696	4.7482	4.4141	2.5068	2.5363	3.0812
H11	3.8739	3.4858	2.1617	4.7345	1.0927	6.0161	2.5068	2.5068	4.8696	4.8696		1.7725	1.7725	6.8783	6.2105	6.2105
H12	2.7684	2.8112	2.1654	4.2397	1.0919	5.2346	3.0812	2.5363	4.4141	4.7482	1.7725		1.7576	6.2105	5.4424	5.1508
H13	2.7684	2.8112	2.1654	4.2397	1.0919	5.2346	2.5363	3.0812	4.7482	4.4141	1.7725	1.7576		6.2105	5.1508	5.4424
H14	3.8739	3.4858	4.7345	2.1617	6.0161	1.0927	4.8696	4.8696	2.5068	2.5068	6.8783	6.2105	6.2105		1.7725	1.7725
H15	2.7684	2.8112	4.2397	2.1654	5.2346	1.0919	4.4141	4.7482	3.0812	2.5363	6.2105	5.4424	5.1508	1.7725		1.7576
H16	2.7684	2.8112	4.2397	2.1654	5.2346	1.0919	4.7482	4.4141	2.5363	3.0812	6.2105	5.1508	5.4424	1.7725	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.780	O1	C2	C4	121.780
C2	C3	C5	113.872	C2	C3	H7	107.634
C2	C3	H8	107.634	C2	C4	C6	113.872
C2	C4	H9	107.634	C2	C4	H10	107.634
C3	C2	C4	116.439	C3	C5	H11	110.644
C3	C5	H12	110.982	C3	C5	H13	110.982
C4	C6	H14	110.644	C4	C6	H15	110.982
C4	C6	H16	110.982	C5	C3	H7	111.135
C5	C3	H8	111.135	C6	C4	H9	111.135
C6	C4	H10	111.135	H7	C3	H8	104.960
H9	C4	H10	104.960	H11	C5	H12	108.462
H11	C5	H13	108.462	H12	C5	H13	107.191
H14	C6	H15	108.462	H14	C6	H16	108.462
H15	C6	H16	107.191

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.390
2	C	0.137
3	C	-0.103
4	C	-0.103
5	C	-0.670
6	C	-0.670
7	H	0.183
8	H	0.183
9	H	0.183
10	H	0.183
11	H	0.163
12	H	0.185
13	H	0.185
14	H	0.163
15	H	0.185
16	H	0.185

<r²>	214.928
(<r²>)^1/2	14.660

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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