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	hartrees
Energy at 0K	-270.295490
Energy at 298.15K	-270.304086
HF Energy	-269.994644
Nuclear repulsion energy	229.498620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3271	4.88
2	A'	3196	3196	9.07
3	A'	3178	3178	10.05
4	A'	3164	3164	9.83
5	A'	3049	3049	3.73
6	A'	1730	1730	132.32
7	A'	1490	1490	13.11
8	A'	1452	1452	16.24
9	A'	1418	1418	104.83
10	A'	1368	1368	12.76
11	A'	1222	1222	7.12
12	A'	1196	1196	75.44
13	A'	1104	1104	12.03
14	A'	1048	1048	9.21
15	A'	969	969	43.64
16	A'	919	919	23.65
17	A'	805	805	1.76
18	A'	750	750	0.44
19	A'	588	588	10.39
20	A'	373	373	4.24
21	A'	237	237	4.35
22	A"	3258	3258	0.45
23	A"	3161	3161	13.47
24	A"	3119	3119	8.12
25	A"	1464	1464	8.77
26	A"	1451	1451	3.65
27	A"	1203	1203	0.40
28	A"	1115	1115	1.99
29	A"	1075	1075	1.57
30	A"	1037	1037	2.81
31	A"	865	865	0.00
32	A"	827	827	5.63
33	A"	597	597	1.30
34	A"	253	253	0.49
35	A"	142	142	0.00
36	A"	64	64	1.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.562	0.000
C2	-0.279	-0.761	0.000
C3	0.301	-2.159	0.000
C4	0.698	0.367	0.000
C5	0.301	1.639	0.747
C6	0.301	1.639	-0.747
H7	-0.504	-2.902	0.000
H8	0.940	-2.296	-0.885
H9	0.940	-2.296	0.885
H10	1.754	0.098	0.000
H11	-0.665	1.602	1.247
H12	1.095	2.167	1.272
H13	-0.665	1.602	-1.247
H14	1.095	2.167	-1.272

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2268	2.3998	2.3774	2.9341	2.9341	2.5393	3.1140	3.1140	3.3102	2.6296	3.9681	2.6296	3.9681
C2	1.2268		1.5139	1.4932	2.5799	2.5799	2.1523	2.1510	2.1510	2.2073	2.6993	3.4758	2.6993	3.4758
C3	2.3998	1.5139		2.5579	3.8713	3.8713	1.0945	1.1003	1.1003	2.6845	4.0785	4.5791	4.0785	4.5791
C4	2.3774	1.4932	2.5579		1.5277	1.5277	3.4829	2.8169	2.8169	1.0893	2.2223	2.2393	2.2223	2.2393
C5	2.9341	2.5799	3.8713	1.5277		1.4946	4.6715	4.3079	3.9891	2.2462	1.0884	1.0883	2.2162	2.2330
C6	2.9341	2.5799	3.8713	1.5277	1.4946		4.6715	3.9891	4.3079	2.2462	2.2162	2.2330	1.0884	1.0883
H7	2.5393	2.1523	1.0945	3.4829	4.6715	4.6715		1.7985	1.7985	3.7540	4.6755	5.4650	4.6755	5.4650
H8	3.1140	2.1510	1.1003	2.8169	4.3079	3.9891	1.7985		1.7696	2.6787	4.7239	4.9595	4.2311	4.4827
H9	3.1140	2.1510	1.1003	2.8169	3.9891	4.3079	1.7985	1.7696		2.6787	4.2311	4.4827	4.7239	4.9595
H10	3.3102	2.2073	2.6845	1.0893	2.2462	2.2462	3.7540	2.6787	2.6787		3.1096	2.5168	3.1096	2.5168
H11	2.6296	2.6993	4.0785	2.2223	1.0884	2.2162	4.6755	4.7239	4.2311	3.1096		1.8491	2.4936	3.1244
H12	3.9681	3.4758	4.5791	2.2393	1.0883	2.2330	5.4650	4.9595	4.4827	2.5168	1.8491		3.1244	2.5436
H13	2.6296	2.6993	4.0785	2.2223	2.2162	1.0884	4.6755	4.2311	4.7239	3.1096	2.4936	3.1244		1.8491
H14	3.9681	3.4758	4.5791	2.2393	2.2330	1.0883	5.4650	4.4827	4.9595	2.5168	3.1244	2.5436	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.885	O1	C2	C4	121.562
C2	C3	H7	110.164	C2	C3	H8	109.723
C2	C3	H9	109.723	C2	C4	C5	117.298
C2	C4	C6	117.298	C2	C4	H10	116.588
C3	C2	C4	116.553	C4	C5	C6	60.714
C4	C5	H11	115.276	C4	C5	H12	116.734
C4	C6	C5	60.714	C4	C6	H13	115.276
C4	C6	H14	116.734	C5	C4	C6	58.572
C5	C4	H10	117.268	C5	C6	H13	117.316
C5	C6	H14	118.811	C6	C4	H10	117.268
C6	C5	H11	117.316	C6	C5	H12	118.811
H7	C3	H8	110.058	H7	C3	H9	110.058
H8	C3	H9	107.063	H11	C5	H12	116.310
H13	C6	H14	116.310

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)

using model chemistry: B2PLYP/aug-cc-pVDZ

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	-0.606
2	C	-0.261
3	C	0.611
4	C	1.345
5	C	0.969
6	C	0.969
7	H	-0.235
8	H	-0.034
9	H	-0.034
10	H	-0.683
11	H	-0.483
12	H	-0.538
13	H	-0.483
14	H	-0.538

	x	y	z	Total
	2.970	0.042	0.000	2.970
CHELPG
AIM
ESP

	x	y	z
x	9.092	0.150	0.000
y	0.150	11.141	0.000
z	0.000	0.000	8.072

<r²>	169.723
(<r²>)^1/2	13.028

All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)