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	hartrees
Energy at 0K	-271.224661
Energy at 298.15K
HF Energy	-270.122533
Nuclear repulsion energy	239.250592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	2986	34.20
2	A₁	3076	2915	0.67
3	A₁	3063	2902	29.50
4	A₁	1818	1723	104.45
5	A₁	1527	1446	6.14
6	A₁	1498	1420	10.95
7	A₁	1454	1378	9.26
8	A₁	1393	1320	3.75
9	A₁	1143	1083	1.67
10	A₁	1039	985	2.08
11	A₁	802	760	0.99
12	A₁	414	392	0.43
13	A₁	199	188	0.55
14	A₂	3159	2993	0.00
15	A₂	3088	2926	0.00
16	A₂	1519	1439	0.00
17	A₂	1284	1217	0.00
18	A₂	1017	963	0.00
19	A₂	735	696	0.00
20	A₂	228	216	0.00
21	A₂	66i	62i	0.00
22	B₁	3159	2993	53.50
23	B₁	3099	2936	19.78
24	B₁	1519	1440	11.20
25	B₁	1324	1255	2.03
26	B₁	1169	1108	0.14
27	B₁	838	794	5.16
28	B₁	462	437	0.27
29	B₁	215	203	0.33
30	B₁	57	54	0.30
31	B₂	3151	2985	15.88
32	B₂	3076	2914	43.28
33	B₂	3054	2894	11.04
34	B₂	1527	1447	9.62
35	B₂	1486	1408	0.85
36	B₂	1455	1378	0.21
37	B₂	1430	1355	27.65
38	B₂	1170	1109	52.73
39	B₂	1039	985	10.45
40	B₂	986	934	15.50
41	B₂	639	605	5.46
42	B₂	316	300	10.74

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.286
C2	0.000	0.000	0.074
C3	0.000	1.288	-0.732
C4	0.000	-1.288	-0.732
C5	0.000	2.544	0.128
C6	0.000	-2.544	0.128
H7	0.873	1.265	-1.392
H8	-0.873	1.265	-1.392
H9	-0.873	-1.265	-1.392
H10	0.873	-1.265	-1.392
H11	0.000	3.435	-0.502
H12	-0.879	2.573	0.772
H13	0.879	2.573	0.772
H14	0.000	-3.435	-0.502
H15	0.879	-2.573	0.772
H16	-0.879	-2.573	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2122	2.3942	2.3942	2.7954	2.7954	3.0879	3.0879	3.0879	3.0879	3.8725	2.7675	2.7675	3.8725	2.7675	2.7675
C2	1.2122		1.5196	1.5196	2.5449	2.5449	2.1240	2.1240	2.1240	2.1240	3.4831	2.8073	2.8073	3.4831	2.8073	2.8073
C3	2.3942	1.5196		2.5768	1.5221	3.9279	1.0949	1.0949	2.7779	2.7779	2.1591	2.1642	2.1642	4.7292	4.2362	4.2362
C4	2.3942	1.5196	2.5768		3.9279	1.5221	2.7779	2.7779	1.0949	1.0949	4.7292	4.2362	4.2362	2.1591	2.1642	2.1642
C5	2.7954	2.5449	1.5221	3.9279		5.0886	2.1704	2.1704	4.1931	4.1931	1.0909	1.0898	1.0898	6.0125	5.2322	5.2322
C6	2.7954	2.5449	3.9279	1.5221	5.0886		4.1931	4.1931	2.1704	2.1704	6.0125	5.2322	5.2322	1.0909	1.0898	1.0898
H7	3.0879	2.1240	1.0949	2.7779	2.1704	4.1931		1.7463	3.0738	2.5295	2.5033	3.0764	2.5286	4.8626	4.4058	4.7415
H8	3.0879	2.1240	1.0949	2.7779	2.1704	4.1931	1.7463		2.5295	3.0738	2.5033	2.5286	3.0764	4.8626	4.7415	4.4058
H9	3.0879	2.1240	2.7779	1.0949	4.1931	2.1704	3.0738	2.5295		1.7463	4.8626	4.4058	4.7415	2.5033	3.0764	2.5286
H10	3.0879	2.1240	2.7779	1.0949	4.1931	2.1704	2.5295	3.0738	1.7463		4.8626	4.7415	4.4058	2.5033	2.5286	3.0764
H11	3.8725	3.4831	2.1591	4.7292	1.0909	6.0125	2.5033	2.5033	4.8626	4.8626		1.7711	1.7711	6.8704	6.2044	6.2044
H12	2.7675	2.8073	2.1642	4.2362	1.0898	5.2322	3.0764	2.5286	4.4058	4.7415	1.7711		1.7582	6.2044	5.4385	5.1464
H13	2.7675	2.8073	2.1642	4.2362	1.0898	5.2322	2.5286	3.0764	4.7415	4.4058	1.7711	1.7582		6.2044	5.1464	5.4385
H14	3.8725	3.4831	4.7292	2.1591	6.0125	1.0909	4.8626	4.8626	2.5033	2.5033	6.8704	6.2044	6.2044		1.7711	1.7711
H15	2.7675	2.8073	4.2362	2.1642	5.2322	1.0898	4.4058	4.7415	3.0764	2.5286	6.2044	5.4385	5.1464	1.7711		1.7582
H16	2.7675	2.8073	4.2362	2.1642	5.2322	1.0898	4.7415	4.4058	2.5286	3.0764	6.2044	5.1464	5.4385	1.7711	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.023	O1	C2	C4	122.023
C2	C3	C5	113.577	C2	C3	H7	107.545
C2	C3	H8	107.545	C2	C4	C6	113.577
C2	C4	H9	107.545	C2	C4	H10	107.545
C3	C2	C4	115.953	C3	C5	H11	110.351
C3	C5	H12	110.823	C3	C5	H13	110.823
C4	C6	H14	110.351	C4	C6	H15	110.823
C4	C6	H16	110.823	C5	C3	H7	111.007
C5	C3	H8	111.007	C6	C4	H9	111.007
C6	C4	H10	111.007	H7	C3	H8	105.773
H9	C4	H10	105.773	H11	C5	H12	108.608
H11	C5	H13	108.608	H12	C5	H13	107.537
H14	C6	H15	108.608	H14	C6	H16	108.608
H15	C6	H16	107.537

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

using model chemistry: CCSD=FULL/TZVP

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

using model chemistry: CCSD=FULL/TZVP

States and conformations

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