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	hartrees
Energy at 0K	-270.528360
Energy at 298.15K	-270.536884
HF Energy	-270.528360
Nuclear repulsion energy	230.854921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3114	5.92
2	A'	3183	3045	9.86
3	A'	3177	3038	10.18
4	A'	3153	3016	10.95
5	A'	3054	2921	3.12
6	A'	1824	1745	148.18
7	A'	1503	1438	13.54
8	A'	1463	1400	13.51
9	A'	1424	1362	121.92
10	A'	1381	1321	14.74
11	A'	1229	1175	7.27
12	A'	1201	1149	82.50
13	A'	1117	1068	14.95
14	A'	1070	1023	10.35
15	A'	976	933	48.89
16	A'	929	889	19.65
17	A'	821	785	2.78
18	A'	760	727	0.26
19	A'	600	574	10.93
20	A'	379	362	4.35
21	A'	242	231	4.38
22	A"	3242	3101	0.26
23	A"	3149	3012	15.42
24	A"	3123	2987	9.19
25	A"	1480	1416	11.66
26	A"	1456	1393	6.58
27	A"	1219	1166	0.25
28	A"	1124	1075	1.75
29	A"	1104	1056	2.80
30	A"	1055	1009	4.93
31	A"	890	851	0.32
32	A"	841	804	6.36
33	A"	606	580	1.53
34	A"	259	248	0.34
35	A"	75	72	0.00
36	A"	53	51	2.04

Atom	x (Å)	y (Å)	z (Å)
O1	-1.480	-0.564	0.000
C2	-0.288	-0.758	0.000
C3	0.302	-2.150	0.000
C4	0.692	0.371	0.000
C5	0.302	1.631	0.743
C6	0.302	1.631	-0.743
H7	-0.497	-2.890	0.000
H8	0.936	-2.287	-0.881
H9	0.936	-2.287	0.881
H10	1.741	0.098	0.000
H11	-0.658	1.605	1.244
H12	1.091	2.158	1.266
H13	-0.658	1.605	-1.244
H14	1.091	2.158	-1.266

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2074	2.3858	2.3646	2.9234	2.9234	2.5250	3.0960	3.0960	3.2887	2.6321	3.9523	2.6321	3.9523
C2	1.2074		1.5125	1.4949	2.5704	2.5704	2.1423	2.1484	2.1484	2.2027	2.6958	3.4648	2.6958	3.4648
C3	2.3858	1.5125		2.5510	3.8536	3.8536	1.0889	1.0943	1.0943	2.6694	4.0709	4.5588	4.0709	4.5588
C4	2.3646	1.4949	2.5510		1.5140	1.5140	3.4707	2.8108	2.8108	1.0843	2.2122	2.2258	2.2122	2.2258
C5	2.9234	2.5704	3.8536	1.5140		1.4861	4.6508	4.2886	3.9716	2.2302	1.0834	1.0832	2.2071	2.2216
C6	2.9234	2.5704	3.8536	1.5140	1.4861		4.6508	3.9716	4.2886	2.2302	2.2071	2.2216	1.0834	1.0832
H7	2.5250	2.1423	1.0889	3.4707	4.6508	4.6508		1.7874	1.7874	3.7333	4.6667	5.4407	4.6667	5.4407
H8	3.0960	2.1484	1.0943	2.8108	4.2886	3.9716	1.7874		1.7619	2.6670	4.7126	4.9384	4.2219	4.4640
H9	3.0960	2.1484	1.0943	2.8108	3.9716	4.2886	1.7874	1.7619		2.6670	4.2219	4.4640	4.7126	4.9384
H10	3.2887	2.2027	2.6694	1.0843	2.2302	2.2302	3.7333	2.6670	2.6670		3.0946	2.5034	3.0946	2.5034
H11	2.6321	2.6958	4.0709	2.2122	1.0834	2.2071	4.6667	4.7126	4.2219	3.0946		1.8346	2.4881	3.1088
H12	3.9523	3.4648	4.5588	2.2258	1.0832	2.2216	5.4407	4.9384	4.4640	2.5034	1.8346		3.1088	2.5316
H13	2.6321	2.6958	4.0709	2.2122	2.2071	1.0834	4.6667	4.2219	4.7126	3.0946	2.4881	3.1088		1.8346
H14	3.9523	3.4648	4.5588	2.2258	2.2216	1.0832	5.4407	4.4640	4.9384	2.5034	3.1088	2.5316	1.8346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.212	O1	C2	C4	121.742
C2	C3	H7	109.805	C2	C3	H8	109.970
C2	C3	H9	109.970	C2	C4	C5	117.359
C2	C4	C6	117.359	C2	C4	H10	116.402
C3	C2	C4	116.046	C4	C5	C6	60.609
C4	C5	H11	115.799	C4	C5	H12	116.993
C4	C6	C5	60.609	C4	C6	H13	115.799
C4	C6	H14	116.993	C5	C4	C6	58.781
C5	C4	H10	117.302	C5	C6	H13	117.545
C5	C6	H14	118.859	C6	C4	H10	117.302
C6	C5	H11	117.545	C6	C5	H12	118.859
H7	C3	H8	109.911	H7	C3	H9	109.911
H8	C3	H9	107.237	H11	C5	H12	115.732
H13	C6	H14	115.732

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

using model chemistry: wB97X-D/6-311G**

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	-0.322
2	C	0.243
3	C	-0.348
4	C	-0.287
5	C	-0.222
6	C	-0.222
7	H	0.146
8	H	0.139
9	H	0.139
10	H	0.133
11	H	0.160
12	H	0.141
13	H	0.160
14	H	0.141

	x	y	z	Total
	2.828	-0.023	0.000	2.829
CHELPG
AIM
ESP

	x	y	z
x	8.007	0.121	0.000
y	0.121	9.679	0.000
z	0.000	0.000	7.014

<r²>	167.556
(<r²>)^1/2	12.944

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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