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	hartrees
Energy at 0K	-157.123698
Energy at 298.15K	-157.132201
HF Energy	-157.123698
Nuclear repulsion energy	123.652150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3116	37.44
2	A'	3088	3035	26.33
3	A'	3081	3028	21.84
4	A'	3045	2993	23.68
5	A'	2972	2920	51.58
6	A'	1487	1462	0.99
7	A'	1476	1451	9.11
8	A'	1398	1374	3.17
9	A'	1367	1344	3.93
10	A'	1213	1192	0.01
11	A'	1187	1167	0.00
12	A'	1022	1005	8.80
13	A'	984	967	11.37
14	A'	928	912	3.09
15	A'	786	773	5.44
16	A'	757	744	2.81
17	A'	365	359	0.22
18	A"	3156	3102	0.33
19	A"	3077	3024	38.55
20	A"	3042	2989	39.04
21	A"	1469	1443	2.37
22	A"	1446	1421	1.73
23	A"	1173	1153	0.81
24	A"	1111	1092	0.03
25	A"	1086	1067	3.90
26	A"	1036	1018	1.90
27	A"	863	848	8.71
28	A"	805	791	5.21
29	A"	340	334	0.73
30	A"	217	213	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	0.404	0.000
C2	-0.885	1.288	0.000
H3	1.296	0.948	0.000
C4	0.348	-0.904	0.758
C5	0.348	-0.904	-0.758
H6	1.258	-1.210	1.274
H7	1.258	-1.210	-1.274
H8	-0.573	-1.193	1.266
H9	-0.573	-1.193	-1.266
H10	-1.801	0.679	0.000
H11	-0.914	1.934	0.890
H12	-0.914	1.934	-0.890

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5169	1.0928	1.5117	1.5117	2.2488	2.2488	2.2363	2.2363	2.1664	2.1736	2.1736
C2	1.5169		2.2070	2.6263	2.6263	3.5290	3.5290	2.8021	2.8021	1.1000	1.1004	1.1004
H3	1.0928	2.2070		2.2142	2.2142	2.5065	2.5065	3.1111	3.1111	3.1084	2.5781	2.5781
C4	1.5117	2.6263	2.2142		1.5158	1.0900	2.2474	1.0909	2.2421	2.7743	3.1082	3.5157
C5	1.5117	2.6263	2.2142	1.5158		2.2474	1.0900	2.2421	1.0909	2.7743	3.5157	3.1082
H6	2.2488	3.5290	2.5065	1.0900	2.2474		2.5484	1.8313	3.1312	3.8141	3.8401	4.3914
H7	2.2488	3.5290	2.5065	2.2474	1.0900	2.5484		3.1312	1.8313	3.8141	4.3914	3.8401
H8	2.2363	2.8021	3.1111	1.0909	2.2421	1.8313	3.1312		2.5314	2.5713	3.1671	3.8130
H9	2.2363	2.8021	3.1111	2.2421	1.0909	3.1312	1.8313	2.5314		2.5713	3.8130	3.1671
H10	2.1664	1.1000	3.1084	2.7743	2.7743	3.8141	3.8141	2.5713	2.5713		1.7761	1.7761
H11	2.1736	1.1004	2.5781	3.1082	3.5157	3.8401	4.3914	3.1671	3.8130	1.7761		1.7809
H12	2.1736	1.1004	2.5781	3.5157	3.1082	4.3914	3.8401	3.8130	3.1671	1.7761	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.763	C1	C2	H11	111.241
C1	C2	H12	111.241	C1	C4	H5	59.905
C1	C4	H6	118.712	C1	C4	H8	117.690
C1	H5	C4	59.905	C1	H5	H7	118.712
C1	H5	H9	117.690	C2	C1	C3	114.283
C2	C1	C4	120.443	C2	C1	H5	120.443
C3	C1	C4	115.524	C3	C1	H5	115.524
C4	C1	H5	60.190	C4	H5	H7	118.287
C4	H5	H9	117.896	H5	C4	H6	118.287
H5	C4	H8	117.896	H6	C4	H8	114.027
H7	H5	H9	114.027	H10	C2	H11	107.693
H10	C2	H12	107.693	H11	C2	H12	108.053

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B97D3/6-31+G**

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	0.156
2	C	-0.621
3	H	0.145
4	C	-0.365
5	C	-0.365
6	H	0.152
7	H	0.152
8	H	0.149
9	H	0.149
10	H	0.142
11	H	0.153
12	H	0.153

	x	y	z	Total
	0.039	0.135	0.000	0.141
CHELPG
AIM
ESP

	x	y	z
x	6.597	-0.520	0.000
y	-0.520	7.538	0.000
z	0.000	0.000	6.999

<r²>	84.375
(<r²>)^1/2	9.186

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)