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	hartrees
Energy at 0K	-270.621207
Energy at 298.15K	-270.629769
HF Energy	-270.621207
Nuclear repulsion energy	230.182848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3115	14.47
2	A'	3164	3047	15.43
3	A'	3147	3031	17.51
4	A'	3134	3018	15.95
5	A'	3028	2917	6.33
6	A'	1758	1693	129.85
7	A'	1503	1448	7.77
8	A'	1493	1439	19.92
9	A'	1417	1365	106.20
10	A'	1392	1341	8.50
11	A'	1228	1183	8.75
12	A'	1194	1150	86.04
13	A'	1112	1071	16.32
14	A'	1055	1016	10.77
15	A'	969	933	64.73
16	A'	924	890	14.58
17	A'	805	775	2.60
18	A'	750	723	0.30
19	A'	584	562	9.90
20	A'	364	351	4.11
21	A'	229	220	4.04
22	A"	3219	3101	0.43
23	A"	3132	3016	23.98
24	A"	3085	2971	16.10
25	A"	1504	1448	10.21
26	A"	1469	1415	4.10
27	A"	1223	1178	0.27
28	A"	1129	1088	2.15
29	A"	1085	1045	1.53
30	A"	1053	1014	4.45
31	A"	872	840	0.08
32	A"	834	804	5.15
33	A"	598	576	1.31
34	A"	248	239	0.25
35	A"	140	135	0.05
36	A"	70	68	2.04

Atom	x (Å)	y (Å)	z (Å)
O1	-1.480	-0.552	0.000
C2	-0.278	-0.757	0.000
C3	0.297	-2.160	0.000
C4	0.703	0.367	0.000
C5	0.297	1.635	0.744
C6	0.297	1.635	-0.744
H7	-0.509	-2.893	0.000
H8	0.932	-2.311	-0.880
H9	0.932	-2.311	0.880
H10	1.756	0.106	0.000
H11	-0.665	1.589	1.242
H12	1.081	2.166	1.270
H13	-0.665	1.589	-1.242
H14	1.081	2.166	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2193	2.3960	2.3683	2.9140	2.9140	2.5338	3.1113	3.1113	3.3017	2.6066	3.9448	2.6066	3.9448
C2	1.2193		1.5160	1.4920	2.5699	2.5699	2.1483	2.1564	2.1564	2.2091	2.6832	3.4652	2.6832	3.4652
C3	2.3960	1.5160		2.5601	3.8671	3.8671	1.0894	1.0956	1.0956	2.6952	4.0653	4.5770	4.0653	4.5770
C4	2.3683	1.4920	2.5601		1.5244	1.5244	3.4785	2.8283	2.8283	1.0851	2.2149	2.2346	2.2149	2.2346
C5	2.9140	2.5699	3.8671	1.5244		1.4873	4.6586	4.3134	3.9984	2.2404	1.0838	1.0840	2.2067	2.2258
C6	2.9140	2.5699	3.8671	1.5244	1.4873		4.6586	3.9984	4.3134	2.2404	2.2067	2.2258	1.0838	1.0840
H7	2.5338	2.1483	1.0894	3.4785	4.6586	4.6586		1.7861	1.7861	3.7582	4.6539	5.4535	4.6539	5.4535
H8	3.1113	2.1564	1.0956	2.8283	4.3134	3.9984	1.7861		1.7602	2.7006	4.7183	4.9691	4.2296	4.4966
H9	3.1113	2.1564	1.0956	2.8283	3.9984	4.3134	1.7861	1.7602		2.7006	4.2296	4.4966	4.7183	4.9691
H10	3.3017	2.2091	2.6952	1.0851	2.2404	2.2404	3.7582	2.7006	2.7006		3.0988	2.5132	3.0988	2.5132
H11	2.6066	2.6832	4.0653	2.2149	1.0838	2.2067	4.6539	4.7183	4.2296	3.0988		1.8386	2.4842	3.1133
H12	3.9448	3.4652	4.5770	2.2346	1.0840	2.2258	5.4535	4.9691	4.4966	2.5132	1.8386		3.1133	2.5409
H13	2.6066	2.6832	4.0653	2.2149	2.2067	1.0838	4.6539	4.2296	4.7183	3.0988	2.4842	3.1133		1.8386
H14	3.9448	3.4652	4.5770	2.2346	2.2258	1.0840	5.4535	4.4966	4.9691	2.5132	3.1133	2.5409	1.8386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.940	O1	C2	C4	121.405
C2	C3	H7	110.009	C2	C3	H8	110.281
C2	C3	H9	110.281	C2	C4	C5	116.846
C2	C4	C6	116.846	C2	C4	H10	117.129
C3	C2	C4	116.655	C4	C5	C6	60.803
C4	C5	H11	115.207	C4	C5	H12	116.886
C4	C6	C5	60.803	C4	C6	H13	115.207
C4	C6	H14	116.886	C5	C4	C6	58.395
C5	C4	H10	117.319	C5	C6	H13	117.381
C5	C6	H14	119.076	C6	C4	H10	117.319
C6	C5	H11	117.381	C6	C5	H12	119.076
H7	C3	H8	109.661	H7	C3	H9	109.661
H8	C3	H9	106.897	H11	C5	H12	116.012
H13	C6	H14	116.012

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

using model chemistry: TPSSh/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	-0.341
2	C	0.354
3	C	-0.693
4	C	-0.342
5	C	-0.391
6	C	-0.391
7	H	0.234
8	H	0.226
9	H	0.226
10	H	0.201
11	H	0.238
12	H	0.220
13	H	0.238
14	H	0.220

	x	y	z	Total
	2.794	0.069	0.000	2.795
CHELPG
AIM
ESP

	x	y	z
x	8.078	0.159	0.000
y	0.159	9.968	0.000
z	0.000	0.000	6.978

<r²>	168.424
(<r²>)^1/2	12.978

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

using model chemistry: TPSSh/6-311G*

States and conformations

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