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	hartrees
Energy at 0K	-157.027243
Energy at 298.15K	-157.035875
HF Energy	-156.840033
Nuclear repulsion energy	124.255776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3272	26.92
2	A'	3189	3189	18.71
3	A'	3181	3181	15.79
4	A'	3146	3146	20.30
5	A'	3071	3071	32.31
6	A'	1553	1553	0.74
7	A'	1539	1539	5.94
8	A'	1461	1461	2.29
9	A'	1423	1423	3.49
10	A'	1257	1257	0.14
11	A'	1233	1233	0.06
12	A'	1085	1085	6.51
13	A'	1020	1020	6.95
14	A'	960	960	3.06
15	A'	811	811	4.13
16	A'	784	784	2.42
17	A'	368	368	0.20
18	A"	3259	3259	0.26
19	A"	3176	3176	23.25
20	A"	3146	3146	31.09
21	A"	1530	1530	1.35
22	A"	1505	1505	1.02
23	A"	1222	1222	0.42
24	A"	1171	1171	0.15
25	A"	1132	1132	4.16
26	A"	1095	1095	1.11
27	A"	890	890	7.03
28	A"	835	835	4.63
29	A"	346	346	0.61
30	A"	231	231	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.404	0.000
C2	-0.882	1.282	0.000
H3	1.289	0.944	0.000
C4	0.347	-0.900	0.754
C5	0.347	-0.900	-0.754
H6	1.251	-1.203	1.268
H7	1.251	-1.203	-1.268
H8	-0.568	-1.188	1.259
H9	-0.568	-1.188	-1.259
H10	-1.790	0.674	0.000
H11	-0.912	1.924	0.884
H12	-0.912	1.924	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5103	1.0856	1.5061	1.5061	2.2373	2.2373	2.2260	2.2260	2.1539	2.1628	2.1628
C2	1.5103		2.1966	2.6152	2.6152	3.5114	3.5114	2.7900	2.7900	1.0929	1.0929	1.0929
H3	1.0856	2.1966		2.2033	2.2033	2.4932	2.4932	3.0944	3.0944	3.0904	2.5663	2.5663
C4	1.5061	2.6152	2.2033		1.5089	1.0828	2.2355	1.0837	2.2303	2.7592	3.0945	3.4991
C5	1.5061	2.6152	2.2033	1.5089		2.2355	1.0828	2.2303	1.0837	2.7592	3.4991	3.0945
H6	2.2373	3.5114	2.4932	1.0828	2.2355		2.5350	1.8189	3.1133	3.7918	3.8214	4.3687
H7	2.2373	3.5114	2.4932	2.2355	1.0828	2.5350		3.1133	1.8189	3.7918	4.3687	3.8214
H8	2.2260	2.7900	3.0944	1.0837	2.2303	1.8189	3.1133		2.5183	2.5586	3.1532	3.7940
H9	2.2260	2.7900	3.0944	2.2303	1.0837	3.1133	1.8189	2.5183		2.5586	3.7940	3.1532
H10	2.1539	1.0929	3.0904	2.7592	2.7592	3.7918	3.7918	2.5586	2.5586		1.7646	1.7646
H11	2.1628	1.0929	2.5663	3.0945	3.4991	3.8214	4.3687	3.1532	3.7940	1.7646		1.7680
H12	2.1628	1.0929	2.5663	3.4991	3.0945	4.3687	3.8214	3.7940	3.1532	1.7646	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.651	C1	C2	H11	111.360
C1	C2	H12	111.360	C1	C4	H5	59.939
C1	C4	H6	118.662	C1	C4	H8	117.598
C1	H5	C4	59.939	C1	H5	H7	118.662
C1	H5	H9	117.598	C2	C1	C3	114.612
C2	C1	C4	120.222	C2	C1	H5	120.222
C3	C1	C4	115.497	C3	C1	H5	115.497
C4	C1	H5	60.122	C4	H5	H7	118.284
C4	H5	H9	117.755	H5	C4	H6	118.284
H5	C4	H8	117.755	H6	C4	H8	114.187
H7	H5	H9	114.187	H10	C2	H11	107.670
H10	C2	H12	107.670	H11	C2	H12	107.966

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B2PLYP/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	-0.085
2	C	-0.315
3	H	0.105
4	C	-0.233
5	C	-0.233
6	H	0.112
7	H	0.112
8	H	0.111
9	H	0.111
10	H	0.099
11	H	0.108
12	H	0.108

	x	y	z	Total
	0.021	0.104	0.000	0.106
CHELPG
AIM
ESP

	x	y	z
x	5.823	-0.389	0.000
y	-0.389	6.249	0.000
z	0.000	0.000	5.864

<r²>	83.424
(<r²>)^1/2	9.134

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)