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	hartrees
Energy at 0K	-270.055366
Energy at 298.15K
HF Energy	-270.055366
Nuclear repulsion energy	239.831444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	2965	49.14
2	A₁	3194	2900	0.52
3	A₁	3178	2886	39.30
4	A₁	1998	1814	188.06
5	A₁	1596	1450	7.62
6	A₁	1570	1426	10.33
7	A₁	1529	1388	9.94
8	A₁	1477	1341	1.32
9	A₁	1200	1090	3.47
10	A₁	1088	988	2.50
11	A₁	845	768	0.18
12	A₁	434	394	0.62
13	A₁	209	190	0.64
14	A₂	3280	2978	0.00
15	A₂	3199	2905	0.00
16	A₂	1589	1443	0.00
17	A₂	1363	1238	0.00
18	A₂	1080	980	0.00
19	A₂	766	696	0.00
20	A₂	247	224	0.00
21	A₂	27	25	0.00
22	B₁	3280	2978	66.27
23	B₁	3212	2917	31.25
24	B₁	1589	1443	11.34
25	B₁	1411	1281	0.68
26	B₁	1239	1125	0.00
27	B₁	884	803	9.24
28	B₁	509	462	0.38
29	B₁	226	205	0.30
30	B₁	71	64	0.35
31	B₂	3265	2964	17.71
32	B₂	3192	2898	56.88
33	B₂	3167	2876	20.43
34	B₂	1599	1452	13.82
35	B₂	1556	1413	1.29
36	B₂	1540	1398	14.65
37	B₂	1512	1373	11.19
38	B₂	1232	1119	67.20
39	B₂	1096	995	10.41
40	B₂	1026	932	14.78
41	B₂	676	614	12.11
42	B₂	335	305	14.63

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.265
C2	0.000	0.000	0.073
C3	0.000	1.290	-0.727
C4	0.000	-1.290	-0.727
C5	0.000	2.546	0.134
C6	0.000	-2.546	0.134
H7	0.871	1.271	-1.390
H8	-0.871	1.271	-1.390
H9	-0.871	-1.271	-1.390
H10	0.871	-1.271	-1.390
H11	0.000	3.438	-0.496
H12	-0.879	2.578	0.778
H13	0.879	2.578	0.778
H14	0.000	-3.438	-0.496
H15	0.879	-2.578	0.778
H16	-0.879	-2.578	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.1918	2.3730	2.3730	2.7861	2.7861	3.0696	3.0696	3.0696	3.0696	3.8627	2.7667	2.7667	3.8627	2.7667	2.7667
C2	1.1918		1.5179	1.5179	2.5467	2.5467	2.1247	2.1247	2.1247	2.1247	3.4849	2.8131	2.8131	3.4849	2.8131	2.8131
C3	2.3730	1.5179		2.5802	1.5224	3.9314	1.0950	1.0950	2.7850	2.7850	2.1605	2.1666	2.1666	4.7339	4.2421	4.2421
C4	2.3730	1.5179	2.5802		3.9314	1.5224	2.7850	2.7850	1.0950	1.0950	4.7339	4.2421	4.2421	2.1605	2.1666	2.1666
C5	2.7861	2.5467	1.5224	3.9314		5.0920	2.1695	2.1695	4.2009	4.2009	1.0917	1.0902	1.0902	6.0172	5.2383	5.2383
C6	2.7861	2.5467	3.9314	1.5224	5.0920		4.2009	4.2009	2.1695	2.1695	6.0172	5.2383	5.2383	1.0917	1.0902	1.0902
H7	3.0696	2.1247	1.0950	2.7850	2.1695	4.2009		1.7420	3.0811	2.5414	2.5014	3.0774	2.5313	4.8716	4.4169	4.7510
H8	3.0696	2.1247	1.0950	2.7850	2.1695	4.2009	1.7420		2.5414	3.0811	2.5014	2.5313	3.0774	4.8716	4.7510	4.4169
H9	3.0696	2.1247	2.7850	1.0950	4.2009	2.1695	3.0811	2.5414		1.7420	4.8716	4.4169	4.7510	2.5014	3.0774	2.5313
H10	3.0696	2.1247	2.7850	1.0950	4.2009	2.1695	2.5414	3.0811	1.7420		4.8716	4.7510	4.4169	2.5014	2.5313	3.0774
H11	3.8627	3.4849	2.1605	4.7339	1.0917	6.0172	2.5014	2.5014	4.8716	4.8716		1.7705	1.7705	6.8764	6.2117	6.2117
H12	2.7667	2.8131	2.1666	4.2421	1.0902	5.2383	3.0774	2.5313	4.4169	4.7510	1.7705		1.7582	6.2117	5.4469	5.1553
H13	2.7667	2.8131	2.1666	4.2421	1.0902	5.2383	2.5313	3.0774	4.7510	4.4169	1.7705	1.7582		6.2117	5.1553	5.4469
H14	3.8627	3.4849	4.7339	2.1605	6.0172	1.0917	4.8716	4.8716	2.5014	2.5014	6.8764	6.2117	6.2117		1.7705	1.7705
H15	2.7667	2.8131	4.2421	2.1666	5.2383	1.0902	4.4169	4.7510	3.0774	2.5313	6.2117	5.4469	5.1553	1.7705		1.7582
H16	2.7667	2.8131	4.2421	2.1666	5.2383	1.0902	4.7510	4.4169	2.5313	3.0774	6.2117	5.1553	5.4469	1.7705	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.801	O1	C2	C4	121.801
C2	C3	C5	113.786	C2	C3	H7	107.710
C2	C3	H8	107.710	C2	C4	C6	113.786
C2	C4	H9	107.710	C2	C4	H10	107.710
C3	C2	C4	116.398	C3	C5	H11	110.394
C3	C5	H12	110.966	C3	C5	H13	110.966
C4	C6	H14	110.394	C4	C6	H15	110.966
C4	C6	H16	110.966	C5	C3	H7	110.914
C5	C3	H8	110.914	C6	C4	H9	110.914
C6	C4	H10	110.914	H7	C3	H8	105.391
H9	C4	H10	105.391	H11	C5	H12	108.467
H11	C5	H13	108.467	H12	C5	H13	107.477
H14	C6	H15	108.467	H14	C6	H16	108.467
H15	C6	H16	107.477

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

using model chemistry: HF/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	-0.324
2	C	0.147
3	C	-0.111
4	C	-0.111
5	C	-0.010
6	C	-0.010
7	H	0.047
8	H	0.047
9	H	0.047
10	H	0.047
11	H	0.027
12	H	0.044
13	H	0.044
14	H	0.027
15	H	0.044
16	H	0.044

<r²>	214.760
(<r²>)^1/2	14.655

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

using model chemistry: HF/cc-pVDZ

States and conformations

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