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	hartrees
Energy at 0K	-157.177241
Energy at 298.15K	-157.185850
HF Energy	-157.177241
Nuclear repulsion energy	124.168431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3104	27.43
2	A'	3183	3032	19.01
3	A'	3167	3017	13.80
4	A'	3123	2975	25.26
5	A'	3046	2901	39.80
6	A'	1536	1464	2.02
7	A'	1503	1432	10.84
8	A'	1441	1373	4.26
9	A'	1405	1338	1.97
10	A'	1242	1183	0.00
11	A'	1219	1161	0.02
12	A'	1064	1014	8.71
13	A'	1009	961	12.61
14	A'	951	906	3.90
15	A'	812	773	4.75
16	A'	782	745	5.78
17	A'	374	356	0.21
18	A"	3245	3091	0.22
19	A"	3161	3011	28.37
20	A"	3125	2977	31.58
21	A"	1504	1433	2.51
22	A"	1483	1412	3.69
23	A"	1207	1150	0.75
24	A"	1149	1095	0.22
25	A"	1113	1060	5.24
26	A"	1079	1028	1.65
27	A"	884	842	10.36
28	A"	832	793	6.62
29	A"	355	338	0.78
30	A"	206	196	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.401	0.000
C2	-0.881	1.284	0.000
H3	1.290	0.943	0.000
C4	0.346	-0.900	0.754
C5	0.346	-0.900	-0.754
H6	1.254	-1.204	1.268
H7	1.254	-1.204	-1.268
H8	-0.570	-1.190	1.262
H9	-0.570	-1.190	-1.262
H10	-1.795	0.680	0.000
H11	-0.905	1.926	0.887
H12	-0.905	1.926	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5119	1.0881	1.5040	1.5040	2.2375	2.2375	2.2276	2.2276	2.1595	2.1627	2.1627
C2	1.5119		2.1976	2.6163	2.6163	3.5147	3.5147	2.7940	2.7940	1.0957	1.0953	1.0953
H3	1.0881	2.1976		2.2037	2.2037	2.4935	2.4935	3.0984	3.0984	3.0963	2.5632	2.5632
C4	1.5040	2.6163	2.2037		1.5085	1.0858	2.2368	1.0869	2.2333	2.7659	3.0935	3.4994
C5	1.5040	2.6163	2.2037	1.5085		2.2368	1.0858	2.2333	1.0869	2.7659	3.4994	3.0935
H6	2.2375	3.5147	2.4935	1.0858	2.2368		2.5353	1.8239	3.1182	3.8012	3.8210	4.3701
H7	2.2375	3.5147	2.4935	2.2368	1.0858	2.5353		3.1182	1.8239	3.8012	4.3701	3.8210
H8	2.2276	2.7940	3.0984	1.0869	2.2333	1.8239	3.1182		2.5232	2.5663	3.1559	3.7994
H9	2.2276	2.7940	3.0984	2.2333	1.0869	3.1182	1.8239	2.5232		2.5663	3.7994	3.1559
H10	2.1595	1.0957	3.0963	2.7659	2.7659	3.8012	3.8012	2.5663	2.5663		1.7700	1.7700
H11	2.1627	1.0953	2.5632	3.0935	3.4994	3.8210	4.3701	3.1559	3.7994	1.7700		1.7739
H12	2.1627	1.0953	2.5632	3.4994	3.0935	4.3701	3.8210	3.7994	3.1559	1.7700	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.809	C1	C2	H11	111.093
C1	C2	H12	111.093	C1	C4	H5	59.901
C1	C4	H6	118.634	C1	C4	H8	117.686
C1	H5	C4	59.901	C1	H5	H7	118.634
C1	H5	H9	117.686	C2	C1	C3	114.409
C2	C1	C4	120.338	C2	C1	H5	120.338
C3	C1	C4	115.524	C3	C1	H5	115.524
C4	C1	H5	60.197	C4	H5	H7	118.217
C4	H5	H9	117.825	H5	C4	H6	118.217
H5	C4	H8	117.825	H6	C4	H8	114.163
H7	H5	H9	114.163	H10	C2	H11	107.776
H10	C2	H12	107.776	H11	C2	H12	108.151

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: wB97X-D/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	C	0.088
2	C	-0.618
3	H	0.154
4	C	-0.355
5	C	-0.355
6	H	0.159
7	H	0.159
8	H	0.155
9	H	0.155
10	H	0.144
11	H	0.158
12	H	0.158

	x	y	z
x	6.333	-0.429	0.000
y	-0.429	7.148	0.000
z	0.000	0.000	6.692

<r²>	83.601
(<r²>)^1/2	9.143

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)