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	hartrees
Energy at 0K	-156.146145
Energy at 298.15K	-156.154987
HF Energy	-156.146145
Nuclear repulsion energy	124.894359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3353	3046	42.09
2	A'	3281	2981	20.01
3	A'	3268	2970	21.43
4	A'	3217	2923	31.50
5	A'	3157	2869	43.40
6	A'	1645	1494	1.38
7	A'	1619	1471	7.50
8	A'	1553	1411	2.51
9	A'	1508	1370	2.41
10	A'	1325	1204	0.03
11	A'	1292	1174	0.02
12	A'	1167	1060	4.50
13	A'	1059	962	9.20
14	A'	1014	921	5.30
15	A'	853	775	3.04
16	A'	819	744	7.69
17	A'	391	355	0.22
18	A"	3337	3032	0.28
19	A"	3261	2963	33.63
20	A"	3212	2918	47.98
21	A"	1611	1463	1.67
22	A"	1590	1445	2.14
23	A"	1302	1183	0.40
24	A"	1257	1142	0.36
25	A"	1204	1094	4.33
26	A"	1192	1083	0.29
27	A"	933	848	12.70
28	A"	890	808	7.72
29	A"	369	336	0.57
30	A"	237	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.397	0.000
C2	-0.879	1.280	0.000
H3	1.279	0.933	0.000
C4	0.345	-0.896	0.751
C5	0.345	-0.896	-0.751
H6	1.244	-1.197	1.257
H7	1.244	-1.197	-1.257
H8	-0.561	-1.186	1.252
H9	-0.561	-1.186	-1.252
H10	-1.787	0.686	0.000
H11	-0.900	1.918	0.878
H12	-0.900	1.918	-0.878

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5096	1.0768	1.4957	1.4957	2.2205	2.2205	2.2125	2.2125	2.1513	2.1532	2.1532
C2	1.5096		2.1862	2.6079	2.6079	3.4968	3.4968	2.7840	2.7840	1.0851	1.0856	1.0856
H3	1.0768	2.1862		2.1870	2.1870	2.4737	2.4737	3.0733	3.0733	3.0760	2.5481	2.5481
C4	1.4957	2.6079	2.1870		1.5012	1.0747	2.2200	1.0755	2.2169	2.7588	3.0807	3.4824
C5	1.4957	2.6079	2.1870	1.5012		2.2200	1.0747	2.2169	1.0755	2.7588	3.4824	3.0807
H6	2.2205	3.4968	2.4737	1.0747	2.2200		2.5137	1.8056	3.0908	3.7830	3.8013	4.3433
H7	2.2205	3.4968	2.4737	2.2200	1.0747	2.5137		3.0908	1.8056	3.7830	4.3433	3.8013
H8	2.2125	2.7840	3.0733	1.0755	2.2169	1.8056	3.0908		2.5034	2.5633	3.1450	3.7799
H9	2.2125	2.7840	3.0733	2.2169	1.0755	3.0908	1.8056	2.5034		2.5633	3.7799	3.1450
H10	2.1513	1.0851	3.0760	2.7588	2.7588	3.7830	3.7830	2.5633	2.5633		1.7540	1.7540
H11	2.1532	1.0856	2.5481	3.0807	3.4824	3.8013	4.3433	3.1450	3.7799	1.7540		1.7562
H12	2.1532	1.0856	2.5481	3.4824	3.0807	4.3433	3.8013	3.7799	3.1450	1.7540	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.954	C1	C2	H11	111.078
C1	C2	H12	111.078	C1	C4	H5	59.879
C1	C4	H6	118.587	C1	C4	H8	117.818
C1	H5	C4	59.879	C1	H5	H7	118.587
C1	H5	H9	117.818	C2	C1	C3	114.361
C2	C1	C4	120.397	C2	C1	H5	120.397
C3	C1	C4	115.491	C3	C1	H5	115.491
C4	C1	H5	60.242	C4	H5	H7	118.104
C4	H5	H9	117.771	H5	C4	H6	118.104
H5	C4	H8	117.771	H6	C4	H8	114.220
H7	H5	H9	114.220	H10	C2	H11	107.806
H10	C2	H12	107.806	H11	C2	H12	107.972

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HF/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	0.023
2	C	-0.265
3	H	0.111
4	C	-0.264
5	C	-0.264
6	H	0.109
7	H	0.109
8	H	0.101
9	H	0.101
10	H	0.071
11	H	0.084
12	H	0.084

	x	y	z	Total
	0.035	0.139	0.000	0.144
CHELPG
AIM
ESP

	x	y	z
x	6.160	-0.393	0.000
y	-0.393	6.861	0.000
z	0.000	0.000	6.449

<r²>	83.095
(<r²>)^1/2	9.116

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)