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	hartrees
Energy at 0K	-47.636146
Energy at 298.15K	-47.645093
HF Energy	-47.636146
Nuclear repulsion energy	123.898827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3116	35.12
2	A'	3377	3044	24.04
3	A'	3348	3018	26.67
4	A'	3345	3015	26.31
5	A'	3221	2903	16.05
6	A'	1841	1659	169.59
7	A'	1638	1476	11.99
8	A'	1605	1447	21.44
9	A'	1565	1411	103.17
10	A'	1548	1395	11.01
11	A'	1345	1212	73.89
12	A'	1302	1174	13.62
13	A'	1217	1097	11.89
14	A'	1197	1079	18.33
15	A'	1088	981	33.59
16	A'	979	882	56.98
17	A'	884	797	0.65
18	A'	810	730	2.30
19	A'	630	568	18.24
20	A'	395	356	5.57
21	A'	251	227	6.05
22	A"	3441	3102	0.35
23	A"	3334	3005	31.48
24	A"	3296	2971	38.26
25	A"	1618	1458	17.11
26	A"	1597	1440	4.98
27	A"	1318	1188	0.20
28	A"	1261	1137	0.42
29	A"	1241	1119	7.66
30	A"	1181	1065	3.68
31	A"	991	893	0.02
32	A"	888	800	11.20
33	A"	657	592	5.96
34	A"	280	252	0.79
35	A"	137	124	0.01
36	A"	70	63	3.15

Atom	x (Å)	y (Å)	z (Å)
O1	-1.500	-0.581	0.000
C2	-0.276	-0.771	0.000
C3	0.305	-2.177	0.000
C4	0.694	0.375	0.000
C5	0.305	1.658	0.755
C6	0.305	1.658	-0.755
H7	-0.494	-2.909	0.000
H8	0.933	-2.321	-0.879
H9	0.933	-2.321	0.879
H10	1.733	0.092	0.000
H11	-0.648	1.646	1.256
H12	1.092	2.179	1.276
H13	-0.648	1.646	-1.256
H14	1.092	2.179	-1.276

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2379	2.4089	2.3931	2.9730	2.9730	2.5360	3.1172	3.1172	3.3024	2.6949	3.9952	2.6949	3.9952
C2	1.2379		1.5216	1.5014	2.6085	2.6085	2.1499	2.1538	2.1538	2.1871	2.7486	3.4928	2.7486	3.4928
C3	2.4089	1.5216		2.5812	3.9080	3.9080	1.0845	1.0901	1.0901	2.6812	4.1349	4.6063	4.1349	4.6063
C4	2.3931	1.5014	2.5812		1.5385	1.5385	3.4929	2.8457	2.8457	1.0768	2.2347	2.2450	2.2347	2.2450
C5	2.9730	2.6085	3.9080	1.5385		1.5102	4.6976	4.3468	4.0297	2.2495	1.0765	1.0780	2.2254	2.2396
C6	2.9730	2.6085	3.9080	1.5385	1.5102		4.6976	4.0297	4.3468	2.2495	2.2254	2.2396	1.0765	1.0780
H7	2.5360	2.1499	1.0845	3.4929	4.6976	4.6976		1.7768	1.7768	3.7382	4.7278	5.4805	4.7278	5.4805
H8	3.1172	2.1538	1.0901	2.8457	4.3468	4.0297	1.7768		1.7589	2.6905	4.7743	4.9919	4.2867	4.5201
H9	3.1172	2.1538	1.0901	2.8457	4.0297	4.3468	1.7768	1.7589		2.6905	4.2867	4.5201	4.7743	4.9919
H10	3.3024	2.1871	2.6812	1.0768	2.2495	2.2495	3.7382	2.6905	2.6905		3.1081	2.5283	3.1081	2.5283
H11	2.6949	2.7486	4.1349	2.2347	1.0765	2.2254	4.7278	4.7743	4.2867	3.1081		1.8196	2.5119	3.1178
H12	3.9952	3.4928	4.6063	2.2450	1.0780	2.2396	5.4805	4.9919	4.5201	2.5283	1.8196		3.1178	2.5516
H13	2.6949	2.7486	4.1349	2.2347	2.2254	1.0765	4.7278	4.2867	4.7743	3.1081	2.5119	3.1178		1.8196
H14	3.9952	3.4928	4.6063	2.2450	2.2396	1.0780	5.4805	4.5201	4.9919	2.5283	3.1178	2.5516	1.8196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.270	O1	C2	C4	121.468
C2	C3	H7	110.037	C2	C3	H8	110.016
C2	C3	H9	110.016	C2	C4	C5	118.200
C2	C4	C6	118.200	C2	C4	H10	115.063
C3	C2	C4	117.262	C4	C5	C6	60.607
C4	C5	H11	116.307	C4	C5	H12	117.097
C4	C6	C5	60.607	C4	C6	H13	116.307
C4	C6	H14	117.097	C5	C4	C6	58.786
C5	C4	H10	117.574	C5	C6	H13	117.729
C5	C6	H14	118.883	C6	C4	H10	117.574
C6	C5	H11	117.729	C6	C5	H12	118.883
H7	C3	H8	109.581	H7	C3	H9	109.581
H8	C3	H9	107.569	H11	C5	H12	115.255
H13	C6	H14	115.255

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

using model chemistry: HF/CEP-31G

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	-0.242
2	C	-0.038
3	C	-0.306
4	C	-0.055
5	C	-0.347
6	C	-0.347
7	H	0.173
8	H	0.113
9	H	0.113
10	H	0.228
11	H	0.194
12	H	0.160
13	H	0.194
14	H	0.160

	x	y	z	Total
	3.728	0.033	0.000	3.728
CHELPG
AIM
ESP

	x	y	z
x	7.306	-0.066	0.000
y	-0.066	8.386	0.000
z	0.000	0.000	6.474

<r²>	140.978
(<r²>)^1/2	11.873

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

using model chemistry: HF/CEP-31G

States and conformations

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