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	hartrees
Energy at 0K	-157.165265
Energy at 298.15K	-157.173837
HF Energy	-157.165265
Nuclear repulsion energy	123.913898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3119	20.78
2	A'	3149	3039	20.47
3	A'	3136	3026	13.04
4	A'	3114	3005	13.64
5	A'	3033	2927	36.28
6	A'	1501	1448	1.90
7	A'	1468	1417	8.67
8	A'	1414	1364	2.15
9	A'	1372	1324	2.26
10	A'	1235	1192	0.07
11	A'	1204	1162	0.02
12	A'	1052	1015	2.45
13	A'	1005	970	10.97
14	A'	934	901	3.34
15	A'	803	774	7.15
16	A'	770	743	0.84
17	A'	363	350	0.24
18	A"	3218	3105	0.22
19	A"	3130	3020	21.85
20	A"	3111	3002	25.66
21	A"	1461	1409	2.29
22	A"	1433	1383	2.73
23	A"	1180	1139	0.51
24	A"	1127	1087	0.30
25	A"	1096	1058	5.22
26	A"	1054	1017	1.06
27	A"	887	855	7.53
28	A"	809	781	4.36
29	A"	342	330	0.69
30	A"	228	220	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.402	0.000
C2	-0.877	1.286	0.000
H3	1.297	0.944	0.000
C4	0.345	-0.902	0.754
C5	0.345	-0.902	-0.754
H6	1.258	-1.207	1.272
H7	1.258	-1.207	-1.272
H8	-0.577	-1.194	1.264
H9	-0.577	-1.194	-1.264
H10	-1.801	0.685	0.000
H11	-0.904	1.935	0.890
H12	-0.904	1.935	-0.890

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5081	1.0952	1.5068	1.5068	2.2450	2.2450	2.2350	2.2350	2.1650	2.1691	2.1691
C2	1.5081		2.2006	2.6171	2.6171	3.5198	3.5198	2.7989	2.7989	1.1022	1.1026	1.1026
H3	1.0952	2.2006		2.2100	2.2100	2.4994	2.4994	3.1115	3.1115	3.1090	2.5730	2.5730
C4	1.5068	2.6171	2.2100		1.5089	1.0926	2.2430	1.0935	2.2382	2.7740	3.1034	3.5097
C5	1.5068	2.6171	2.2100	1.5089		2.2430	1.0926	2.2382	1.0935	2.7740	3.5097	3.1034
H6	2.2450	3.5198	2.4994	1.0926	2.2430		2.5431	1.8355	3.1300	3.8152	3.8337	4.3847
H7	2.2450	3.5198	2.4994	2.2430	1.0926	2.5431		3.1300	1.8355	3.8152	4.3847	3.8337
H8	2.2350	2.7989	3.1115	1.0935	2.2382	1.8355	3.1300		2.5276	2.5738	3.1683	3.8130
H9	2.2350	2.7989	3.1115	2.2382	1.0935	3.1300	1.8355	2.5276		2.5738	3.8130	3.1683
H10	2.1650	1.1022	3.1090	2.7740	2.7740	3.8152	3.8152	2.5738	2.5738		1.7779	1.7779
H11	2.1691	1.1026	2.5730	3.1034	3.5097	3.8337	4.3847	3.1683	3.8130	1.7779		1.7807
H12	2.1691	1.1026	2.5730	3.5097	3.1034	4.3847	3.8337	3.8130	3.1683	1.7779	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.121	C1	C2	H11	111.425
C1	C2	H12	111.425	C1	C4	H5	59.954
C1	C4	H6	118.599	C1	C4	H8	117.652
C1	H5	C4	59.954	C1	H5	H7	118.599
C1	H5	H9	117.652	C2	C1	C3	114.477
C2	C1	C4	120.467	C2	C1	H5	120.467
C3	C1	C4	115.369	C3	C1	H5	115.369
C4	C1	H5	60.092	C4	H5	H7	118.249
C4	H5	H9	117.763	H5	C4	H6	118.249
H5	C4	H8	117.763	H6	C4	H8	114.203
H7	H5	H9	114.203	H10	C2	H11	107.483
H10	C2	H12	107.483	H11	C2	H12	107.704

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3PW91/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	-0.177
2	C	-0.024
3	H	0.019
4	C	-0.055
5	C	-0.055
6	H	0.044
7	H	0.044
8	H	0.041
9	H	0.041
10	H	0.032
11	H	0.045
12	H	0.045

	x	y	z	Total
	0.017	0.134	0.000	0.135
CHELPG
AIM
ESP

	x	y	z
x	6.194	-0.471	0.000
y	-0.471	6.725	0.000
z	0.000	0.000	6.223

<r²>	83.732
(<r²>)^1/2	9.151

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)