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	hartrees
Energy at 0K	-271.651098
Energy at 298.15K
HF Energy	-271.651098
Nuclear repulsion energy	237.361789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3073	39.17
2	A₁	2995	2995	2.25
3	A₁	2971	2971	37.76
4	A₁	1717	1717	125.31
5	A₁	1447	1447	5.62
6	A₁	1411	1411	15.88
7	A₁	1366	1366	10.06
8	A₁	1309	1309	7.56
9	A₁	1088	1088	1.70
10	A₁	1005	1005	1.69
11	A₁	761	761	2.54
12	A₁	402	402	0.58
13	A₁	190	190	1.00
14	A₂	3079	3079	0.00
15	A₂	2992	2992	0.00
16	A₂	1440	1440	0.00
17	A₂	1225	1225	0.00
18	A₂	970	970	0.00
19	A₂	683	683	0.00
20	A₂	189	189	0.00
21	A₂	46i	46i	0.00
22	B₁	3079	3079	58.66
23	B₁	3004	3004	23.29
24	B₁	1440	1440	12.46
25	B₁	1273	1273	0.68
26	B₁	1102	1102	0.15
27	B₁	801	801	7.63
28	B₁	452	452	0.01
29	B₁	170	170	0.27
30	B₁	59	59	0.30
31	B₂	3072	3072	16.16
32	B₂	2994	2994	61.09
33	B₂	2960	2960	17.17
34	B₂	1447	1447	10.46
35	B₂	1398	1398	2.48
36	B₂	1365	1365	0.61
37	B₂	1339	1339	30.60
38	B₂	1110	1110	54.28
39	B₂	979	979	16.03
40	B₂	949	949	24.97
41	B₂	601	601	2.04
42	B₂	300	300	11.69

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.305
C2	0.000	0.000	0.081
C3	0.000	1.295	-0.729
C4	0.000	-1.295	-0.729
C5	0.000	2.568	0.118
C6	0.000	-2.568	0.118
H7	0.877	1.265	-1.403
H8	-0.877	1.265	-1.403
H9	-0.877	-1.265	-1.403
H10	0.877	-1.265	-1.403
H11	0.000	3.460	-0.527
H12	-0.887	2.605	0.769
H13	0.887	2.605	0.769
H14	0.000	-3.460	-0.527
H15	0.887	-2.605	0.769
H16	-0.887	-2.605	0.769

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2244	2.4116	2.4116	2.8286	2.8286	3.1148	3.1148	3.1148	3.1148	3.9154	2.8035	2.8035	3.9154	2.8035	2.8035
C2	1.2244		1.5277	1.5277	2.5679	2.5679	2.1377	2.1377	2.1377	2.1377	3.5134	2.8365	2.8365	3.5134	2.8365	2.8365
C3	2.4116	1.5277		2.5908	1.5287	3.9549	1.1063	1.1063	2.7888	2.7888	2.1745	2.1784	2.1784	4.7602	4.2711	4.2711
C4	2.4116	1.5277	2.5908		3.9549	1.5287	2.7888	2.7888	1.1063	1.1063	4.7602	4.2711	4.2711	2.1745	2.1784	2.1784
C5	2.8286	2.5679	1.5287	3.9549		5.1352	2.1865	2.1865	4.2155	4.2155	1.1015	1.1006	1.1006	6.0625	5.2881	5.2881
C6	2.8286	2.5679	3.9549	1.5287	5.1352		4.2155	4.2155	2.1865	2.1865	6.0625	5.2881	5.2881	1.1015	1.1006	1.1006
H7	3.1148	2.1377	1.1063	2.7888	2.1865	4.2155		1.7539	3.0781	2.5296	2.5215	3.1022	2.5520	4.8852	4.4375	4.7752
H8	3.1148	2.1377	1.1063	2.7888	2.1865	4.2155	1.7539		2.5296	3.0781	2.5215	2.5520	3.1022	4.8852	4.7752	4.4375
H9	3.1148	2.1377	2.7888	1.1063	4.2155	2.1865	3.0781	2.5296		1.7539	4.8852	4.4375	4.7752	2.5215	3.1022	2.5520
H10	3.1148	2.1377	2.7888	1.1063	4.2155	2.1865	2.5296	3.0781	1.7539		4.8852	4.7752	4.4375	2.5215	2.5520	3.1022
H11	3.9154	3.5134	2.1745	4.7602	1.1015	6.0625	2.5215	2.5215	4.8852	4.8852		1.7881	1.7881	6.9209	6.2653	6.2653
H12	2.8035	2.8365	2.1784	4.2711	1.1006	5.2881	3.1022	2.5520	4.4375	4.7752	1.7881		1.7739	6.2653	5.5034	5.2097
H13	2.8035	2.8365	2.1784	4.2711	1.1006	5.2881	2.5520	3.1022	4.7752	4.4375	1.7881	1.7739		6.2653	5.2097	5.5034
H14	3.9154	3.5134	4.7602	2.1745	6.0625	1.1015	4.8852	4.8852	2.5215	2.5215	6.9209	6.2653	6.2653		1.7881	1.7881
H15	2.8035	2.8365	4.2711	2.1784	5.2881	1.1006	4.4375	4.7752	3.1022	2.5520	6.2653	5.5034	5.2097	1.7881		1.7739
H16	2.8035	2.8365	4.2711	2.1784	5.2881	1.1006	4.7752	4.4375	2.5520	3.1022	6.2653	5.2097	5.5034	1.7881	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.011	O1	C2	C4	122.011
C2	C3	C5	114.318	C2	C3	H7	107.421
C2	C3	H8	107.421	C2	C4	C6	114.318
C2	C4	H9	107.421	C2	C4	H10	107.421
C3	C2	C4	115.978	C3	C5	H11	110.482
C3	C5	H12	110.847	C3	C5	H13	110.847
C4	C6	H14	110.482	C4	C6	H15	110.847
C4	C6	H16	110.847	C5	C3	H7	111.142
C5	C3	H8	111.142	C6	C4	H9	111.142
C6	C4	H10	111.142	H7	C3	H8	104.869
H9	C4	H10	104.869	H11	C5	H12	108.585
H11	C5	H13	108.585	H12	C5	H13	107.395
H14	C6	H15	108.585	H14	C6	H16	108.585
H15	C6	H16	107.395

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

using model chemistry: B97D3/aug-cc-pVDZ

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	-0.594
2	C	0.107
3	C	0.589
4	C	0.589
5	C	0.674
6	C	0.674
7	H	-0.237
8	H	-0.237
9	H	-0.237
10	H	-0.237
11	H	-0.193
12	H	-0.176
13	H	-0.176
14	H	-0.193
15	H	-0.176
16	H	-0.176

<r²>	218.262
(<r²>)^1/2	14.774

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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