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	hartrees
Energy at 0K	-268.339842
Energy at 298.15K
HF Energy	-268.339842
Nuclear repulsion energy	234.394358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3529	3529	0.63
2	A₁	3374	3374	0.64
3	A₁	3356	3356	0.37
4	A₁	1901	1901	22.22
5	A₁	1695	1695	7.42
6	A₁	1664	1664	3.71
7	A₁	1591	1591	2.92
8	A₁	1488	1488	0.18
9	A₁	1212	1212	1.55
10	A₁	1108	1108	1.70
11	A₁	830	830	2.89
12	A₁	409	409	0.00
13	A₁	186	186	0.25
14	A₂	3531	3531	0.00
15	A₂	3475	3475	0.00
16	A₂	1695	1695	0.00
17	A₂	1388	1388	0.00
18	A₂	1117	1117	0.00
19	A₂	804	804	0.00
20	A₂	199	199	0.00
21	A₂	20	20	0.00
22	B₁	3531	3531	1.02
23	B₁	3478	3478	0.48
24	B₁	1695	1695	6.49
25	B₁	1413	1413	0.01
26	B₁	1227	1227	0.05
27	B₁	887	887	13.90
28	B₁	474	474	0.14
29	B₁	177	177	0.05
30	B₁	60	60	0.07
31	B₂	3529	3529	0.25
32	B₂	3371	3371	4.44
33	B₂	3356	3356	2.29
34	B₂	1694	1694	3.02
35	B₂	1660	1660	0.17
36	B₂	1591	1591	0.07
37	B₂	1508	1508	6.84
38	B₂	1217	1217	56.19
39	B₂	1120	1120	6.67
40	B₂	1046	1046	27.10
41	B₂	633	633	3.89
42	B₂	287	287	3.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.348
C2	0.000	0.000	0.102
C3	0.000	1.312	-0.755
C4	0.000	-1.312	-0.755
C5	0.000	2.592	0.112
C6	0.000	-2.592	0.112
H7	0.886	1.293	-1.412
H8	-0.886	1.293	-1.412
H9	-0.886	-1.293	-1.412
H10	0.886	-1.293	-1.412
H11	0.000	3.487	-0.526
H12	-0.889	2.621	0.756
H13	0.889	2.621	0.756
H14	0.000	-3.487	-0.526
H15	0.889	-2.621	0.756
H16	-0.889	-2.621	0.756

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2454	2.4786	2.4786	2.8716	2.8716	3.1736	3.1736	3.1736	3.1736	3.9583	2.8301	2.8301	3.9583	2.8301	2.8301
C2	1.2454		1.5672	1.5672	2.5920	2.5920	2.1793	2.1793	2.1793	2.1793	3.5427	2.8436	2.8436	3.5427	2.8436	2.8436
C3	2.4786	1.5672		2.6233	1.5463	3.9988	1.1029	1.1029	2.8284	2.8284	2.1869	2.1881	2.1881	4.8036	4.3055	4.3055
C4	2.4786	1.5672	2.6233		3.9988	1.5463	2.8284	2.8284	1.1029	1.1029	4.8036	4.3055	4.3055	2.1869	2.1881	2.1881
C5	2.8716	2.5920	1.5463	3.9988		5.1840	2.1894	2.1894	4.2660	4.2660	1.0988	1.0985	1.0985	6.1119	5.3270	5.3270
C6	2.8716	2.5920	3.9988	1.5463	5.1840		4.2660	4.2660	2.1894	2.1894	6.1119	5.3270	5.3270	1.0988	1.0985	1.0985
H7	3.1736	2.1793	1.1029	2.8284	2.1894	4.2660		1.7722	3.1349	2.5859	2.5260	3.1005	2.5417	4.9409	4.4737	4.8132
H8	3.1736	2.1793	1.1029	2.8284	2.1894	4.2660	1.7722		2.5859	3.1349	2.5260	2.5417	3.1005	4.9409	4.8132	4.4737
H9	3.1736	2.1793	2.8284	1.1029	4.2660	2.1894	3.1349	2.5859		1.7722	4.9409	4.4737	4.8132	2.5260	3.1005	2.5417
H10	3.1736	2.1793	2.8284	1.1029	4.2660	2.1894	2.5859	3.1349	1.7722		4.9409	4.8132	4.4737	2.5260	2.5417	3.1005
H11	3.9583	3.5427	2.1869	4.8036	1.0988	6.1119	2.5260	2.5260	4.9409	4.9409		1.7846	1.7846	6.9730	6.3033	6.3033
H12	2.8301	2.8436	2.1881	4.3055	1.0985	5.3270	3.1005	2.5417	4.4737	4.8132	1.7846		1.7790	6.3033	5.5349	5.2413
H13	2.8301	2.8436	2.1881	4.3055	1.0985	5.3270	2.5417	3.1005	4.8132	4.4737	1.7846	1.7790		6.3033	5.2413	5.5349
H14	3.9583	3.5427	4.8036	2.1869	6.1119	1.0988	4.9409	4.9409	2.5260	2.5260	6.9730	6.3033	6.3033		1.7846	1.7846
H15	2.8301	2.8436	4.3055	2.1881	5.3270	1.0985	4.4737	4.8132	3.1005	2.5417	6.3033	5.5349	5.2413	1.7846		1.7790
H16	2.8301	2.8436	4.3055	2.1881	5.3270	1.0985	4.8132	4.4737	2.5417	3.1005	6.3033	5.2413	5.5349	1.7846	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.181	O1	C2	C4	123.181
C2	C3	C5	112.714	C2	C3	H7	108.151
C2	C3	H8	108.151	C2	C4	C6	112.714
C2	C4	H9	108.151	C2	C4	H10	108.151
C3	C2	C4	113.639	C3	C5	H11	110.390
C3	C5	H12	110.506	C3	C5	H13	110.506
C4	C6	H14	110.390	C4	C6	H15	110.506
C4	C6	H16	110.506	C5	C3	H7	110.348
C5	C3	H8	110.348	C6	C4	H9	110.348
C6	C4	H10	110.348	H7	C3	H8	106.923
H9	C4	H10	106.923	H11	C5	H12	108.617
H11	C5	H13	108.617	H12	C5	H13	108.135
H14	C6	H15	108.617	H14	C6	H16	108.617
H15	C6	H16	108.135

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

using model chemistry: wB97X-D/STO-3G

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	-0.192
2	C	0.162
3	C	-0.154
4	C	-0.154
5	C	-0.220
6	C	-0.220
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.075
12	H	0.079
13	H	0.079
14	H	0.075
15	H	0.079
16	H	0.079

<r²>	220.611
(<r²>)^1/2	14.853

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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