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	hartrees
Energy at 0K	-268.747034
Energy at 298.15K	-268.756009
HF Energy	-268.747034
Nuclear repulsion energy	229.586225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3456	3110	19.51
2	A'	3384	3045	15.18
3	A'	3345	3010	11.34
4	A'	3341	3006	25.49
5	A'	3207	2886	11.92
6	A'	1856	1670	175.81
7	A'	1640	1476	7.11
8	A'	1619	1457	24.70
9	A'	1564	1407	100.38
10	A'	1554	1398	20.78
11	A'	1342	1208	78.40
12	A'	1301	1171	10.99
13	A'	1222	1100	11.48
14	A'	1207	1086	19.47
15	A'	1088	980	36.54
16	A'	976	879	52.65
17	A'	892	803	0.84
18	A'	810	729	2.51
19	A'	635	571	17.89
20	A'	400	360	5.43
21	A'	253	228	6.33
22	A"	3441	3097	0.31
23	A"	3335	3001	24.59
24	A"	3283	2955	24.55
25	A"	1630	1467	18.30
26	A"	1609	1448	7.16
27	A"	1330	1196	0.19
28	A"	1275	1147	0.99
29	A"	1247	1122	7.33
30	A"	1187	1069	3.86
31	A"	994	894	0.04
32	A"	887	798	10.52
33	A"	664	598	5.50
34	A"	281	253	0.84
35	A"	144	129	0.00
36	A"	71	64	3.05

Atom	x (Å)	y (Å)	z (Å)
O1	-1.490	-0.578	0.000
C2	-0.276	-0.767	0.000
C3	0.304	-2.162	0.000
C4	0.686	0.370	0.000
C5	0.304	1.649	0.750
C6	0.304	1.649	-0.750
H7	-0.489	-2.894	0.000
H8	0.929	-2.306	-0.875
H9	0.929	-2.306	0.875
H10	1.721	0.090	0.000
H11	-0.644	1.642	1.249
H12	1.087	2.165	1.270
H13	-0.644	1.642	-1.249
H14	1.087	2.165	-1.270

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2289	2.3934	2.3739	2.9563	2.9563	2.5224	3.0987	3.0987	3.2794	2.6841	3.9721	2.6841	3.9721
C2	1.2289		1.5110	1.4895	2.5950	2.5950	2.1374	2.1414	2.1414	2.1725	2.7383	3.4735	2.7383	3.4735
C3	2.3934	1.5110		2.5613	3.8840	3.8840	1.0793	1.0848	1.0848	2.6610	4.1146	4.5771	4.1146	4.5771
C4	2.3739	1.4895	2.5613		1.5306	1.5306	3.4693	2.8263	2.8263	1.0715	2.2240	2.2345	2.2240	2.2345
C5	2.9563	2.5950	3.8840	1.5306		1.5004	4.6717	4.3210	4.0056	2.2354	1.0714	1.0722	2.2129	2.2271
C6	2.9563	2.5950	3.8840	1.5306	1.5004		4.6717	4.0056	4.3210	2.2354	2.2129	2.2271	1.0714	1.0722
H7	2.5224	2.1374	1.0793	3.4693	4.6717	4.6717		1.7672	1.7672	3.7134	4.7069	5.4486	4.7069	5.4486
H8	3.0987	2.1414	1.0848	2.8263	4.3210	4.0056	1.7672		1.7503	2.6713	4.7510	4.9613	4.2660	4.4910
H9	3.0987	2.1414	1.0848	2.8263	4.0056	4.3210	1.7672	1.7503		2.6713	4.2660	4.4910	4.7510	4.9613
H10	3.2794	2.1725	2.6610	1.0715	2.2354	2.2354	3.7134	2.6713	2.6713		3.0916	2.5132	3.0916	2.5132
H11	2.6841	2.7383	4.1146	2.2240	1.0714	2.2129	4.7069	4.7510	4.2660	3.0916		1.8085	2.4986	3.1009
H12	3.9721	3.4735	4.5771	2.2345	1.0722	2.2271	5.4486	4.9613	4.4910	2.5132	1.8085		3.1009	2.5394
H13	2.6841	2.7383	4.1146	2.2240	2.2129	1.0714	4.7069	4.2660	4.7510	3.0916	2.4986	3.1009		1.8085
H14	3.9721	3.4735	4.5771	2.2345	2.2271	1.0722	5.4486	4.4910	4.9613	2.5132	3.1009	2.5394	1.8085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.406	O1	C2	C4	121.381
C2	C3	H7	110.097	C2	C3	H8	110.080
C2	C3	H9	110.080	C2	C4	C5	118.454
C2	C4	C6	118.454	C2	C4	H10	115.080
C3	C2	C4	117.213	C4	C5	C6	60.650
C4	C5	H11	116.353	C4	C5	H12	117.209
C4	C6	C5	60.650	C4	C6	H13	116.353
C4	C6	H14	117.209	C5	C4	C6	58.700
C5	C4	H10	117.330	C5	C6	H13	117.766
C5	C6	H14	118.979	C6	C4	H10	117.330
C6	C5	H11	117.766	C6	C5	H12	118.979
H7	C3	H8	109.491	H7	C3	H9	109.491
H8	C3	H9	107.558	H11	C5	H12	115.064
H13	C6	H14	115.064

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

using model chemistry: HF/LANL2DZ

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	-0.407
2	C	0.428
3	C	-0.653
4	C	-0.286
5	C	-0.383
6	C	-0.383
7	H	0.225
8	H	0.194
9	H	0.194
10	H	0.205
11	H	0.227
12	H	0.207
13	H	0.227
14	H	0.207

	x	y	z	Total
	3.640	0.024	0.000	3.640
CHELPG
AIM
ESP

	x	y	z
x	7.365	0.014	0.000
y	0.014	8.226	0.000
z	0.000	0.000	6.400

<r²>	170.361
(<r²>)^1/2	13.052

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

using model chemistry: HF/LANL2DZ

States and conformations

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