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	hartrees
Energy at 0K	-271.339842
Energy at 298.15K
HF Energy	-270.139237
Nuclear repulsion energy	240.319695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3181	18.03
2	A₁	3093	3093	1.98
3	A₁	3076	3076	19.34
4	A₁	1764	1764	81.94
5	A₁	1514	1514	5.69
6	A₁	1469	1469	17.71
7	A₁	1425	1425	12.19
8	A₁	1358	1358	4.14
9	A₁	1132	1132	1.14
10	A₁	1037	1037	2.05
11	A₁	798	798	2.68
12	A₁	413	413	0.40
13	A₁	197	197	0.74
14	A₂	3185	3185	0.00
15	A₂	3109	3109	0.00
16	A₂	1510	1510	0.00
17	A₂	1275	1275	0.00
18	A₂	1009	1009	0.00
19	A₂	715	715	0.00
20	A₂	217	217	0.00
21	A₂	23i	23i	0.00
22	B₁	3185	3185	29.02
23	B₁	3119	3119	10.36
24	B₁	1510	1510	14.99
25	B₁	1319	1319	0.75
26	B₁	1148	1148	0.21
27	B₁	824	824	7.94
28	B₁	467	467	0.00
29	B₁	197	197	0.28
30	B₁	67	67	0.27
31	B₂	3181	3181	11.61
32	B₂	3093	3093	35.98
33	B₂	3068	3068	10.94
34	B₂	1514	1514	11.60
35	B₂	1456	1456	2.92
36	B₂	1424	1424	0.00
37	B₂	1402	1402	40.58
38	B₂	1157	1157	48.47
39	B₂	1026	1026	14.60
40	B₂	990	990	14.08
41	B₂	629	629	4.10
42	B₂	310	310	11.43

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.280
C2	0.000	0.000	0.064
C3	0.000	1.283	-0.734
C4	0.000	-1.283	-0.734
C5	0.000	2.526	0.134
C6	0.000	-2.526	0.134
H7	0.868	1.260	-1.394
H8	-0.868	1.260	-1.394
H9	-0.868	-1.260	-1.394
H10	0.868	-1.260	-1.394
H11	0.000	3.422	-0.478
H12	-0.874	2.544	0.776
H13	0.874	2.544	0.776
H14	0.000	-3.422	-0.478
H15	0.874	-2.544	0.776
H16	-0.874	-2.544	0.776

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2158	2.3883	2.3883	2.7735	2.7735	3.0811	3.0811	3.0811	3.0811	3.8476	2.7365	2.7365	3.8476	2.7365	2.7365
C2	1.2158		1.5114	1.5114	2.5265	2.5265	2.1139	2.1139	2.1139	2.1139	3.4649	2.7823	2.7823	3.4649	2.7823	2.7823
C3	2.3883	1.5114		2.5667	1.5154	3.9066	1.0907	1.0907	2.7675	2.7675	2.1540	2.1526	2.1526	4.7124	4.2061	4.2061
C4	2.3883	1.5114	2.5667		3.9066	1.5154	2.7675	2.7675	1.0907	1.0907	4.7124	4.2061	4.2061	2.1540	2.1526	2.1526
C5	2.7735	2.5265	1.5154	3.9066		5.0512	2.1654	2.1654	4.1738	4.1738	1.0857	1.0851	1.0851	5.9791	5.1840	5.1840
C6	2.7735	2.5265	3.9066	1.5154	5.0512		4.1738	4.1738	2.1654	2.1654	5.9791	5.1840	5.1840	1.0857	1.0851	1.0851
H7	3.0811	2.1139	1.0907	2.7675	2.1654	4.1738		1.7359	3.0605	2.5206	2.5030	3.0648	2.5214	4.8494	4.3796	4.7134
H8	3.0811	2.1139	1.0907	2.7675	2.1654	4.1738	1.7359		2.5206	3.0605	2.5030	2.5214	3.0648	4.8494	4.7134	4.3796
H9	3.0811	2.1139	2.7675	1.0907	4.1738	2.1654	3.0605	2.5206		1.7359	4.8494	4.3796	4.7134	2.5030	3.0648	2.5214
H10	3.0811	2.1139	2.7675	1.0907	4.1738	2.1654	2.5206	3.0605	1.7359		4.8494	4.7134	4.3796	2.5030	2.5214	3.0648
H11	3.8476	3.4649	2.1540	4.7124	1.0857	5.9791	2.5030	2.5030	4.8494	4.8494		1.7637	1.7637	6.8442	6.1586	6.1586
H12	2.7365	2.7823	2.1526	4.2061	1.0851	5.1840	3.0648	2.5214	4.3796	4.7134	1.7637		1.7485	6.1586	5.3794	5.0873
H13	2.7365	2.7823	2.1526	4.2061	1.0851	5.1840	2.5214	3.0648	4.7134	4.3796	1.7637	1.7485		6.1586	5.0873	5.3794
H14	3.8476	3.4649	4.7124	2.1540	5.9791	1.0857	4.8494	4.8494	2.5030	2.5030	6.8442	6.1586	6.1586		1.7637	1.7637
H15	2.7365	2.7823	4.2061	2.1526	5.1840	1.0851	4.3796	4.7134	3.0648	2.5214	6.1586	5.3794	5.0873	1.7637		1.7485
H16	2.7365	2.7823	4.2061	2.1526	5.1840	1.0851	4.7134	4.3796	2.5214	3.0648	6.1586	5.0873	5.3794	1.7637	1.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.885	O1	C2	C4	121.885
C2	C3	C5	113.175	C2	C3	H7	107.561
C2	C3	H8	107.561	C2	C4	C6	113.175
C2	C4	H9	107.561	C2	C4	H10	107.561
C3	C2	C4	116.230	C3	C5	H11	110.724
C3	C5	H12	110.654	C3	C5	H13	110.654
C4	C6	H14	110.724	C4	C6	H15	110.654
C4	C6	H16	110.654	C5	C3	H7	111.343
C5	C3	H8	111.343	C6	C4	H9	111.343
C6	C4	H10	111.343	H7	C3	H8	105.460
H9	C4	H10	105.460	H11	C5	H12	108.676
H11	C5	H13	108.676	H12	C5	H13	107.359
H14	C6	H15	108.676	H14	C6	H16	108.676
H15	C6	H16	107.359

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

using model chemistry: MP2=FULL/Def2TZVPP

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: MP2=FULL/Def2TZVPP

States and conformations

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