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	hartrees
Energy at 0K	-271.271684
Energy at 298.15K	-271.262864
HF Energy	-270.032259
Nuclear repulsion energy	239.775485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3273	3273	53.36	90.02	0.75	0.86
2	A₁	3205	3205	0.00	268.36	0.00	0.00
3	A₁	3189	3189	38.37	103.07	0.24	0.39
4	A₁	2006	2006	182.25	5.89	0.63	0.77
5	A₁	1634	1634	7.34	15.88	0.73	0.85
6	A₁	1606	1606	9.10	29.29	0.75	0.86
7	A₁	1557	1557	9.16	3.67	0.65	0.79
8	A₁	1495	1495	1.90	0.87	0.69	0.82
9	A₁	1207	1207	3.66	9.46	0.18	0.30
10	A₁	1085	1085	2.34	4.18	0.40	0.57
11	A₁	844	844	0.11	11.77	0.21	0.34
12	A₁	432	432	0.57	5.55	0.20	0.33
13	A₁	208	208	0.58	0.02	0.23	0.38
14	A₂	3288	3288	0.00	8.40	0.75	0.86
15	A₂	3207	3207	0.00	0.01	0.75	0.86
16	A₂	1630	1630	0.00	36.60	0.75	0.86
17	A₂	1378	1378	0.00	14.44	0.75	0.86
18	A₂	1092	1092	0.00	2.55	0.75	0.86
19	A₂	770	770	0.00	0.41	0.75	0.86
20	A₂	242	242	0.00	0.03	0.75	0.86
21	A₂	32	32	0.00	0.02	0.75	0.86
22	B₁	3288	3288	71.20	67.86	0.75	0.86
23	B₁	3220	3220	32.22	155.40	0.75	0.86
24	B₁	1631	1631	9.01	0.01	0.75	0.86
25	B₁	1427	1427	1.04	0.51	0.75	0.86
26	B₁	1250	1250	0.04	0.04	0.75	0.86
27	B₁	887	887	9.16	1.13	0.75	0.86
28	B₁	506	506	0.76	0.72	0.75	0.86
29	B₁	224	224	0.33	0.00	0.75	0.86
30	B₁	68	68	0.32	0.00	0.75	0.86
31	B₂	3272	3272	17.79	52.66	0.75	0.86
32	B₂	3204	3204	58.78	11.91	0.75	0.86
33	B₂	3177	3177	14.87	0.04	0.75	0.86
34	B₂	1635	1635	8.74	0.25	0.75	0.86
35	B₂	1595	1595	2.09	0.20	0.75	0.86
36	B₂	1560	1560	5.76	1.63	0.75	0.86
37	B₂	1532	1532	22.34	0.39	0.75	0.86
38	B₂	1235	1235	70.68	4.20	0.75	0.86
39	B₂	1102	1102	9.29	1.13	0.75	0.86
40	B₂	1022	1022	14.04	4.46	0.75	0.86
41	B₂	676	676	11.66	2.70	0.75	0.86
42	B₂	333	333	14.32	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.264
C2	0.000	0.000	0.075
C3	0.000	1.292	-0.729
C4	0.000	-1.292	-0.729
C5	0.000	2.549	0.135
C6	0.000	-2.549	0.135
H7	0.868	1.276	-1.390
H8	-0.868	1.276	-1.390
H9	-0.868	-1.276	-1.390
H10	0.868	-1.276	-1.390
H11	0.000	3.439	-0.490
H12	-0.876	2.581	0.776
H13	0.876	2.581	0.776
H14	0.000	-3.439	-0.490
H15	0.876	-2.581	0.776
H16	-0.876	-2.581	0.776

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.1891	2.3750	2.3750	2.7879	2.7879	3.0699	3.0699	3.0699	3.0699	3.8606	2.7691	2.7691	3.8606	2.7691	2.7691
C2	1.1891		1.5214	1.5214	2.5499	2.5499	2.1277	2.1277	2.1277	2.1277	3.4853	2.8147	2.8147	3.4853	2.8147	2.8147
C3	2.3750	1.5214		2.5833	1.5260	3.9369	1.0908	1.0908	2.7897	2.7897	2.1608	2.1673	2.1673	4.7369	4.2466	4.2466
C4	2.3750	1.5214	2.5833		3.9369	1.5260	2.7897	2.7897	1.0908	1.0908	4.7369	4.2466	4.2466	2.1608	2.1673	2.1673
C5	2.7879	2.5499	1.5260	3.9369		5.0984	2.1680	2.1680	4.2085	4.2085	1.0877	1.0859	1.0859	6.0209	5.2441	5.2441
C6	2.7879	2.5499	3.9369	1.5260	5.0984		4.2085	4.2085	2.1680	2.1680	6.0209	5.2441	5.2441	1.0877	1.0859	1.0859
H7	3.0699	2.1277	1.0908	2.7897	2.1680	4.2085		1.7354	3.0862	2.5521	2.4984	3.0720	2.5293	4.8781	4.4241	4.7553
H8	3.0699	2.1277	1.0908	2.7897	2.1680	4.2085	1.7354		2.5521	3.0862	2.4984	2.5293	3.0720	4.8781	4.7553	4.4241
H9	3.0699	2.1277	2.7897	1.0908	4.2085	2.1680	3.0862	2.5521		1.7354	4.8781	4.4241	4.7553	2.4984	3.0720	2.5293
H10	3.0699	2.1277	2.7897	1.0908	4.2085	2.1680	2.5521	3.0862	1.7354		4.8781	4.7553	4.4241	2.4984	2.5293	3.0720
H11	3.8606	3.4853	2.1608	4.7369	1.0877	6.0209	2.4984	2.4984	4.8781	4.8781		1.7626	1.7626	6.8784	6.2143	6.2143
H12	2.7691	2.8147	2.1673	4.2466	1.0859	5.2441	3.0720	2.5293	4.4241	4.7553	1.7626		1.7515	6.2143	5.4517	5.1627
H13	2.7691	2.8147	2.1673	4.2466	1.0859	5.2441	2.5293	3.0720	4.7553	4.4241	1.7626	1.7515		6.2143	5.1627	5.4517
H14	3.8606	3.4853	4.7369	2.1608	6.0209	1.0877	4.8781	4.8781	2.4984	2.4984	6.8784	6.2143	6.2143		1.7626	1.7626
H15	2.7691	2.8147	4.2466	2.1673	5.2441	1.0859	4.4241	4.7553	3.0720	2.5293	6.2143	5.4517	5.1627	1.7626		1.7515
H16	2.7691	2.8147	4.2466	2.1673	5.2441	1.0859	4.7553	4.4241	2.5293	3.0720	6.2143	5.1627	5.4517	1.7626	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.901	O1	C2	C4	121.901
C2	C3	C5	113.596	C2	C3	H7	107.939
C2	C3	H8	107.939	C2	C4	C6	113.596
C2	C4	H9	107.939	C2	C4	H10	107.939
C3	C2	C4	116.199	C3	C5	H11	110.405
C3	C5	H12	111.034	C3	C5	H13	111.034
C4	C6	H14	110.405	C4	C6	H15	111.034
C4	C6	H16	111.034	C5	C3	H7	110.792
C5	C3	H8	110.792	C6	C4	H9	110.792
C6	C4	H10	110.792	H7	C3	H8	105.397
H9	C4	H10	105.397	H11	C5	H12	108.374
H11	C5	H13	108.374	H12	C5	H13	107.510
H14	C6	H15	108.374	H14	C6	H16	108.374
H15	C6	H16	107.510

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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