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	hartrees
Energy at 0K	-157.214689
Energy at 298.15K	-157.223284
HF Energy	-157.214689
Nuclear repulsion energy	124.588513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3097	23.84
2	A'	3143	3022	17.66
3	A'	3133	3013	13.49
4	A'	3094	2975	19.51
5	A'	3026	2909	34.51
6	A'	1511	1453	1.41
7	A'	1493	1435	8.97
8	A'	1421	1367	3.85
9	A'	1391	1338	1.85
10	A'	1240	1192	0.01
11	A'	1210	1164	0.01
12	A'	1054	1013	5.66
13	A'	1007	968	11.13
14	A'	941	905	2.93
15	A'	801	770	6.11
16	A'	774	744	1.71
17	A'	361	347	0.17
18	A"	3206	3083	0.21
19	A"	3129	3009	25.18
20	A"	3090	2972	27.71
21	A"	1485	1428	2.22
22	A"	1463	1407	3.23
23	A"	1195	1149	0.61
24	A"	1141	1097	0.10
25	A"	1108	1065	4.95
26	A"	1070	1029	1.17
27	A"	884	850	8.08
28	A"	819	788	4.99
29	A"	344	331	0.68
30	A"	225	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.400	0.000
C2	-0.876	1.280	0.000
H3	1.287	0.938	0.000
C4	0.345	-0.898	0.751
C5	0.345	-0.898	-0.751
H6	1.249	-1.202	1.263
H7	1.249	-1.202	-1.263
H8	-0.569	-1.186	1.256
H9	-0.569	-1.186	-1.256
H10	-1.789	0.680	0.000
H11	-0.903	1.923	0.883
H12	-0.903	1.923	-0.883

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5051	1.0848	1.4998	1.4998	2.2311	2.2311	2.2203	2.2203	2.1519	2.1581	2.1581
C2	1.5051		2.1901	2.6076	2.6076	3.5029	3.5029	2.7849	2.7849	1.0926	1.0928	1.0928
H3	1.0848	2.1901		2.1958	2.1958	2.4845	2.4845	3.0877	3.0877	3.0867	2.5589	2.5589
C4	1.4998	2.6076	2.1958		1.5029	1.0822	2.2286	1.0831	2.2248	2.7579	3.0876	3.4911
C5	1.4998	2.6076	2.1958	1.5029		2.2286	1.0822	2.2248	1.0831	2.7579	3.4911	3.0876
H6	2.2311	3.5029	2.4845	1.0822	2.2286		2.5255	1.8180	3.1066	3.7898	3.8132	4.3591
H7	2.2311	3.5029	2.4845	2.2286	1.0822	2.5255		3.1066	1.8180	3.7898	4.3591	3.8132
H8	2.2203	2.7849	3.0877	1.0831	2.2248	1.8180	3.1066		2.5128	2.5590	3.1495	3.7892
H9	2.2203	2.7849	3.0877	2.2248	1.0831	3.1066	1.8180	2.5128		2.5590	3.7892	3.1495
H10	2.1519	1.0926	3.0867	2.7579	2.7579	3.7898	3.7898	2.5590	2.5590		1.7638	1.7638
H11	2.1581	1.0928	2.5589	3.0876	3.4911	3.8132	4.3591	3.1495	3.7892	1.7638		1.7664
H12	2.1581	1.0928	2.5589	3.4911	3.0876	4.3591	3.8132	3.7892	3.1495	1.7638	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.872	C1	C2	H11	111.352
C1	C2	H12	111.352	C1	C4	H5	59.930
C1	C4	H6	118.662	C1	C4	H8	117.642
C1	H5	C4	59.930	C1	H5	H7	118.662
C1	H5	H9	117.642	C2	C1	C3	114.506
C2	C1	C4	120.404	C2	C1	H5	120.404
C3	C1	C4	115.394	C3	C1	H5	115.394
C4	C1	H5	60.140	C4	H5	H7	118.191
C4	H5	H9	117.788	H5	C4	H6	118.191
H5	C4	H8	117.788	H6	C4	H8	114.200
H7	H5	H9	114.200	H10	C2	H11	107.625
H10	C2	H12	107.625	H11	C2	H12	107.839

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3PW91/cc-pVTZ

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	-0.058
2	C	-0.266
3	H	0.100
4	C	-0.215
5	C	-0.215
6	H	0.099
7	H	0.099
8	H	0.096
9	H	0.096
10	H	0.081
11	H	0.092
12	H	0.092

	x	y	z	Total
	0.034	0.124	0.000	0.128
CHELPG
AIM
ESP

	x	y	z
x	6.574	-0.517	0.000
y	-0.517	7.308	0.000
z	0.000	0.000	6.740

<r²>	83.155
(<r²>)^1/2	9.119

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)