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	hartrees
Energy at 0K	-48.978859
Energy at 298.15K
HF Energy	-48.978859
Nuclear repulsion energy	133.787384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	2948	76.52
2	A₁	3198	2889	9.05
3	A₁	3187	2879	40.37
4	A₁	1956	1767	194.08
5	A₁	1629	1471	8.17
6	A₁	1606	1451	9.36
7	A₁	1552	1402	7.71
8	A₁	1490	1346	1.37
9	A₁	1201	1085	3.58
10	A₁	1078	973	2.66
11	A₁	837	756	0.01
12	A₁	425	384	0.69
13	A₁	204	184	0.62
14	A₂	3281	2964	0.00
15	A₂	3206	2897	0.00
16	A₂	1622	1466	0.00
17	A₂	1370	1237	0.00
18	A₂	1086	981	0.00
19	A₂	766	692	0.00
20	A₂	236	213	0.00
21	A₂	40i	36i	0.00
22	B₁	3282	2965	107.34
23	B₁	3221	2909	42.27
24	B₁	1623	1466	10.09
25	B₁	1419	1282	2.07
26	B₁	1245	1125	0.05
27	B₁	879	794	6.12
28	B₁	498	450	1.11
29	B₁	220	198	0.43
30	B₁	60	54	0.43
31	B₂	3262	2947	21.23
32	B₂	3195	2887	71.13
33	B₂	3177	2870	28.46
34	B₂	1630	1473	8.95
35	B₂	1595	1441	1.16
36	B₂	1557	1406	6.78
37	B₂	1527	1379	14.00
38	B₂	1227	1109	63.89
39	B₂	1096	990	11.21
40	B₂	1014	916	13.89
41	B₂	665	601	12.42
42	B₂	325	294	13.28

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.287
C2	0.000	0.000	0.087
C3	0.000	1.298	-0.723
C4	0.000	-1.298	-0.723
C5	0.000	2.564	0.139
C6	0.000	-2.564	0.139
H7	0.868	1.279	-1.381
H8	-0.868	1.279	-1.381
H9	-0.868	-1.279	-1.381
H10	0.868	-1.279	-1.381
H11	0.000	3.448	-0.495
H12	-0.876	2.601	0.779
H13	0.876	2.601	0.779
H14	0.000	-3.448	-0.495
H15	0.876	-2.601	0.779
H16	-0.876	-2.601	0.779

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.1996	2.3918	2.3918	2.8095	2.8095	3.0829	3.0829	3.0829	3.0829	3.8809	2.7912	2.7912	3.8809	2.7912	2.7912
C2	1.1996		1.5294	1.5294	2.5650	2.5650	2.1315	2.1315	2.1315	2.1315	3.4967	2.8304	2.8304	3.4967	2.8304	2.8304
C3	2.3918	1.5294		2.5951	1.5322	3.9569	1.0896	1.0896	2.7971	2.7971	2.1625	2.1726	2.1726	4.7510	4.2685	4.2685
C4	2.3918	1.5294	2.5951		3.9569	1.5322	2.7971	2.7971	1.0896	1.0896	4.7510	4.2685	4.2685	2.1625	2.1726	2.1726
C5	2.8095	2.5650	1.5322	3.9569		5.1288	2.1719	2.1719	4.2229	4.2229	1.0873	1.0850	1.0850	6.0457	5.2781	5.2781
C6	2.8095	2.5650	3.9569	1.5322	5.1288		4.2229	4.2229	2.1719	2.1719	6.0457	5.2781	5.2781	1.0873	1.0850	1.0850
H7	3.0829	2.1315	1.0896	2.7971	2.1719	4.2229		1.7362	3.0910	2.5573	2.4991	3.0746	2.5323	4.8868	4.4403	4.7704
H8	3.0829	2.1315	1.0896	2.7971	2.1719	4.2229	1.7362		2.5573	3.0910	2.4991	2.5323	3.0746	4.8868	4.7704	4.4403
H9	3.0829	2.1315	2.7971	1.0896	4.2229	2.1719	3.0910	2.5573		1.7362	4.8868	4.4403	4.7704	2.4991	3.0746	2.5323
H10	3.0829	2.1315	2.7971	1.0896	4.2229	2.1719	2.5573	3.0910	1.7362		4.8868	4.7704	4.4403	2.4991	2.5323	3.0746
H11	3.8809	3.4967	2.1625	4.7510	1.0873	6.0457	2.4991	2.4991	4.8868	4.8868		1.7621	1.7621	6.8960	6.2434	6.2434
H12	2.7912	2.8304	2.1726	4.2685	1.0850	5.2781	3.0746	2.5323	4.4403	4.7704	1.7621		1.7514	6.2434	5.4892	5.2023
H13	2.7912	2.8304	2.1726	4.2685	1.0850	5.2781	2.5323	3.0746	4.7704	4.4403	1.7621	1.7514		6.2434	5.2023	5.4892
H14	3.8809	3.4967	4.7510	2.1625	6.0457	1.0873	4.8868	4.8868	2.4991	2.4991	6.8960	6.2434	6.2434		1.7621	1.7621
H15	2.7912	2.8304	4.2685	2.1726	5.2781	1.0850	4.4403	4.7704	3.0746	2.5323	6.2434	5.4892	5.2023	1.7621		1.7514
H16	2.7912	2.8304	4.2685	2.1726	5.2781	1.0850	4.7704	4.4403	2.5323	3.0746	6.2434	5.2023	5.4892	1.7621	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.964	O1	C2	C4	121.964
C2	C3	C5	113.812	C2	C3	H7	107.765
C2	C3	H8	107.765	C2	C4	C6	113.812
C2	C4	H9	107.765	C2	C4	H10	107.765
C3	C2	C4	116.072	C3	C5	H11	110.132
C3	C5	H12	111.068	C3	C5	H13	111.068
C4	C6	H14	110.132	C4	C6	H15	111.068
C4	C6	H16	111.068	C5	C3	H7	110.739
C5	C3	H8	110.739	C6	C4	H9	110.739
C6	C4	H10	110.739	H7	C3	H8	105.632
H9	C4	H10	105.632	H11	C5	H12	108.420
H11	C5	H13	108.420	H12	C5	H13	107.633
H14	C6	H15	108.420	H14	C6	H16	108.420
H15	C6	H16	107.633

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

using model chemistry: HF/CEP-121G*

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	-0.397
2	C	0.364
3	C	-0.335
4	C	-0.335
5	C	-0.493
6	C	-0.493
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.170
11	H	0.168
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.168

<r²>	178.585
(<r²>)^1/2	13.364

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

using model chemistry: HF/CEP-121G*

States and conformations

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