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	hartrees
Energy at 0K	-157.139505
Energy at 298.15K	-157.148116
HF Energy	-157.139505
Nuclear repulsion energy	124.414535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3092	18.86
2	A'	3169	3018	18.98
3	A'	3155	3004	9.86
4	A'	3133	2983	17.84
5	A'	3060	2914	34.03
6	A'	1535	1461	1.55
7	A'	1509	1437	10.58
8	A'	1439	1370	4.07
9	A'	1396	1330	1.78
10	A'	1248	1188	0.06
11	A'	1215	1157	0.08
12	A'	1061	1011	4.17
13	A'	1017	968	18.55
14	A'	948	902	2.48
15	A'	814	775	8.24
16	A'	771	734	0.64
17	A'	368	350	0.20
18	A"	3236	3081	0.24
19	A"	3151	3000	19.14
20	A"	3137	2987	28.36
21	A"	1503	1431	2.45
22	A"	1472	1401	2.94
23	A"	1193	1136	0.80
24	A"	1141	1087	0.21
25	A"	1110	1057	4.11
26	A"	1068	1017	1.99
27	A"	904	861	9.90
28	A"	818	779	5.21
29	A"	345	329	0.69
30	A"	235	224	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	0.406	0.000
C2	-0.889	1.270	0.000
H3	1.292	0.951	0.000
C4	0.350	-0.893	0.754
C5	0.350	-0.893	-0.754
H6	1.257	-1.199	1.264
H7	1.257	-1.199	-1.264
H8	-0.569	-1.177	1.257
H9	-0.569	-1.177	-1.257
H10	-1.788	0.644	0.000
H11	-0.927	1.910	0.887
H12	-0.927	1.910	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5105	1.0872	1.5023	1.5023	2.2352	2.2352	2.2210	2.2210	2.1520	2.1635	2.1635
C2	1.5105		2.2037	2.6043	2.6043	3.5067	3.5067	2.7694	2.7694	1.0954	1.0946	1.0946
H3	1.0872	2.2037		2.2033	2.2033	2.4939	2.4939	3.0934	3.0934	3.0951	2.5749	2.5749
C4	1.5023	2.6043	2.2033		1.5071	1.0844	2.2329	1.0859	2.2292	2.7398	3.0838	3.4904
C5	1.5023	2.6043	2.2033	1.5071		2.2329	1.0844	2.2292	1.0859	2.7398	3.4904	3.0838
H6	2.2352	3.5067	2.4939	1.0844	2.2329		2.5280	1.8260	3.1131	3.7775	3.8183	4.3662
H7	2.2352	3.5067	2.4939	2.2329	1.0844	2.5280		3.1131	1.8260	3.7775	4.3662	3.8183
H8	2.2210	2.7694	3.0934	1.0859	2.2292	1.8260	3.1131		2.5148	2.5269	3.1298	3.7758
H9	2.2210	2.7694	3.0934	2.2292	1.0859	3.1131	1.8260	2.5148		2.5269	3.7758	3.1298
H10	2.1520	1.0954	3.0951	2.7398	2.7398	3.7775	3.7775	2.5269	2.5269		1.7692	1.7692
H11	2.1635	1.0946	2.5749	3.0838	3.4904	3.8183	4.3662	3.1298	3.7758	1.7692		1.7737
H12	2.1635	1.0946	2.5749	3.4904	3.0838	4.3662	3.8183	3.7758	3.1298	1.7692	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.327	C1	C2	H11	111.294
C1	C2	H12	111.294	C1	C4	H5	59.895
C1	C4	H6	118.671	C1	C4	H8	117.305
C1	H5	C4	59.895	C1	H5	H7	118.671
C1	H5	H9	117.305	C2	C1	C3	115.091
C2	C1	C4	119.631	C2	C1	H5	119.631
C3	C1	C4	115.674	C3	C1	H5	115.674
C4	C1	H5	60.210	C4	H5	H7	118.079
C4	H5	H9	117.644	H5	C4	H6	118.079
H5	C4	H8	117.644	H6	C4	H8	114.567
H7	H5	H9	114.567	H10	C2	H11	107.774
H10	C2	H12	107.774	H11	C2	H12	108.236

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: M06-2X/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	0.009
2	C	-0.603
3	H	0.158
4	C	-0.335
5	C	-0.335
6	H	0.163
7	H	0.163
8	H	0.158
9	H	0.158
10	H	0.143
11	H	0.161
12	H	0.161

	x	y	z	Total
	0.046	0.137	0.000	0.144
CHELPG
AIM
ESP

	x	y	z
x	6.372	-0.439	0.000
y	-0.439	7.165	0.000
z	0.000	0.000	6.726

<r²>	83.379
(<r²>)^1/2	9.131

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)