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	hartrees
Energy at 0K	-157.162675
Energy at 298.15K	-157.171206
HF Energy	-157.162675
Nuclear repulsion energy	124.046839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3117	34.56
2	A'	3083	3039	24.87
3	A'	3075	3030	17.06
4	A'	3035	2991	23.82
5	A'	2968	2925	43.70
6	A'	1483	1461	0.93
7	A'	1475	1454	8.65
8	A'	1396	1376	3.33
9	A'	1370	1350	2.86
10	A'	1212	1194	0.00
11	A'	1188	1171	0.00
12	A'	1021	1007	9.35
13	A'	983	969	9.04
14	A'	929	916	3.44
15	A'	788	776	4.31
16	A'	758	747	3.30
17	A'	366	361	0.22
18	A"	3147	3102	0.33
19	A"	3071	3027	34.57
20	A"	3030	2986	36.47
21	A"	1467	1446	1.95
22	A"	1446	1425	2.42
23	A"	1176	1159	0.84
24	A"	1115	1099	0.04
25	A"	1089	1073	4.09
26	A"	1039	1024	1.77
27	A"	860	847	7.83
28	A"	808	797	5.24
29	A"	342	337	0.76
30	A"	219	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.403	0.000
C2	-0.882	1.283	0.000
H3	1.292	0.945	0.000
C4	0.347	-0.901	0.755
C5	0.347	-0.901	-0.755
H6	1.255	-1.205	1.269
H7	1.255	-1.205	-1.269
H8	-0.572	-1.188	1.261
H9	-0.572	-1.188	-1.261
H10	-1.796	0.675	0.000
H11	-0.912	1.928	0.888
H12	-0.912	1.928	-0.888

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5120	1.0893	1.5069	1.5069	2.2411	2.2411	2.2286	2.2286	2.1601	2.1673	2.1673
C2	1.5120		2.2009	2.6174	2.6174	3.5173	3.5173	2.7915	2.7915	1.0972	1.0976	1.0976
H3	1.0893	2.2009		2.2068	2.2068	2.4972	2.4972	3.1006	3.1006	3.0998	2.5715	2.5715
C4	1.5069	2.6174	2.2068		1.5109	1.0867	2.2398	1.0875	2.2346	2.7650	3.0986	3.5049
C5	1.5069	2.6174	2.2068	1.5109		2.2398	1.0867	2.2346	1.0875	2.7650	3.5049	3.0986
H6	2.2411	3.5173	2.4972	1.0867	2.2398		2.5388	1.8267	3.1209	3.8017	3.8282	4.3776
H7	2.2411	3.5173	2.4972	2.2398	1.0867	2.5388		3.1209	1.8267	3.8017	4.3776	3.8282
H8	2.2286	2.7915	3.1006	1.0875	2.2346	1.8267	3.1209		2.5222	2.5610	3.1562	3.8000
H9	2.2286	2.7915	3.1006	2.2346	1.0875	3.1209	1.8267	2.5222		2.5610	3.8000	3.1562
H10	2.1601	1.0972	3.0998	2.7650	2.7650	3.8017	3.8017	2.5610	2.5610		1.7717	1.7717
H11	2.1673	1.0976	2.5715	3.0986	3.5049	3.8282	4.3776	3.1562	3.8000	1.7717		1.7758
H12	2.1673	1.0976	2.5715	3.5049	3.0986	4.3776	3.8282	3.8000	3.1562	1.7717	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.762	C1	C2	H11	111.313
C1	C2	H12	111.313	C1	C4	H5	59.913
C1	C4	H6	118.665	C1	C4	H8	117.499
C1	H5	C4	59.913	C1	H5	H7	118.665
C1	H5	H9	117.499	C2	C1	C3	114.604
C2	C1	C4	120.226	C2	C1	H5	120.226
C3	C1	C4	115.484	C3	C1	H5	115.484
C4	C1	H5	60.174	C4	H5	H7	118.226
C4	H5	H9	117.708	H5	C4	H6	118.226
H5	C4	H8	117.708	H6	C4	H8	114.319
H7	H5	H9	114.319	H10	C2	H11	107.651
H10	C2	H12	107.651	H11	C2	H12	107.986

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B97D3/TZVP

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	-0.066
2	C	-0.318
3	H	0.141
4	C	-0.291
5	C	-0.291
6	H	0.131
7	H	0.131
8	H	0.124
9	H	0.124
10	H	0.095
11	H	0.109
12	H	0.109

	x	y	z
x	6.750	-0.513	0.000
y	-0.513	7.533	0.000
z	0.000	0.000	6.978

<r²>	83.850
(<r²>)^1/2	9.157

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)