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	hartrees
Energy at 0K	-156.973597
Energy at 298.15K	-156.982268
HF Energy	-156.973597
Nuclear repulsion energy	123.952265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3134	26.80
2	A'	3192	3051	13.54
3	A'	3183	3043	16.07
4	A'	3136	2998	21.32
5	A'	3054	2920	35.79
6	A'	1549	1480	1.87
7	A'	1543	1475	11.11
8	A'	1465	1401	6.41
9	A'	1441	1377	0.39
10	A'	1272	1216	0.08
11	A'	1247	1192	0.16
12	A'	1104	1056	17.69
13	A'	1037	991	8.84
14	A'	971	929	5.89
15	A'	824	788	5.57
16	A'	797	762	4.48
17	A'	377	360	0.20
18	A"	3262	3118	0.26
19	A"	3176	3036	20.20
20	A"	3138	3000	30.78
21	A"	1538	1471	2.83
22	A"	1514	1447	6.10
23	A"	1229	1174	0.61
24	A"	1185	1133	2.21
25	A"	1138	1088	8.27
26	A"	1126	1077	1.84
27	A"	895	856	7.03
28	A"	857	819	9.14
29	A"	353	337	1.15
30	A"	221	212	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.407	0.000
C2	-0.880	1.284	0.000
H3	1.288	0.952	0.000
C4	0.347	-0.903	0.757
C5	0.347	-0.903	-0.757
H6	1.250	-1.208	1.274
H7	1.250	-1.208	-1.274
H8	-0.568	-1.191	1.266
H9	-0.568	-1.191	-1.266
H10	-1.794	0.678	0.000
H11	-0.909	1.929	0.887
H12	-0.909	1.929	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5080	1.0879	1.5126	1.5126	2.2461	2.2461	2.2345	2.2345	2.1575	2.1632	2.1632
C2	1.5080		2.1932	2.6192	2.6192	3.5169	3.5169	2.7980	2.7980	1.0969	1.0965	1.0965
H3	1.0879	2.1932		2.2133	2.2133	2.5072	2.5072	3.1048	3.1048	3.0941	2.5629	2.5629
C4	1.5126	2.6192	2.2133		1.5137	1.0848	2.2435	1.0858	2.2390	2.7665	3.1002	3.5065
C5	1.5126	2.6192	2.2133	1.5137		2.2435	1.0848	2.2390	1.0858	2.7665	3.5065	3.1002
H6	2.2461	3.5169	2.5072	1.0848	2.2435		2.5477	1.8183	3.1240	3.8006	3.8273	4.3780
H7	2.2461	3.5169	2.5072	2.2435	1.0848	2.5477		3.1240	1.8183	3.8006	4.3780	3.8273
H8	2.2345	2.7980	3.1048	1.0858	2.2390	1.8183	3.1240		2.5328	2.5691	3.1613	3.8060
H9	2.2345	2.7980	3.1048	2.2390	1.0858	3.1240	1.8183	2.5328		2.5691	3.8060	3.1613
H10	2.1575	1.0969	3.0941	2.7665	2.7665	3.8006	3.8006	2.5691	2.5691		1.7701	1.7701
H11	2.1632	1.0965	2.5629	3.1002	3.5065	3.8273	4.3780	3.1613	3.8060	1.7701		1.7734
H12	2.1632	1.0965	2.5629	3.5065	3.1002	4.3780	3.8273	3.8060	3.1613	1.7701	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.855	C1	C2	H11	111.332
C1	C2	H12	111.332	C1	C4	H5	59.974
C1	C4	H6	118.791	C1	C4	H8	117.685
C1	H5	C4	59.974	C1	H5	H7	118.791
C1	H5	H9	117.685	C2	C1	C3	114.352
C2	C1	C4	120.258	C2	C1	H5	120.258
C3	C1	C4	115.700	C3	C1	H5	115.700
C4	C1	H5	60.051	C4	H5	H7	118.463
C4	H5	H9	117.988	H5	C4	H6	118.463
H5	C4	H8	117.988	H6	C4	H8	113.794
H7	H5	H9	113.794	H10	C2	H11	107.611
H10	C2	H12	107.611	H11	C2	H12	107.927

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBE1PBE/6-31G

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	-0.484
3	H	0.172
4	C	-0.345
5	C	-0.345
6	H	0.173
7	H	0.173
8	H	0.172
9	H	0.172
10	H	0.157
11	H	0.167
12	H	0.167

	x	y	z	Total
	0.007	0.126	0.000	0.126
CHELPG
AIM
ESP

	x	y	z
x	5.710	-0.362	0.000
y	-0.362	6.142	0.000
z	0.000	0.000	5.797

<r²>	83.620
(<r²>)^1/2	9.144

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)