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	hartrees
Energy at 0K	-156.898923
Energy at 298.15K	-156.907596
HF Energy	-156.777318
Nuclear repulsion energy	123.436647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3268	33.68
2	A'	3184	3184	12.95
3	A'	3176	3176	20.15
4	A'	3122	3122	25.78
5	A'	3050	3050	35.75
6	A'	1566	1566	5.40
7	A'	1559	1559	3.60
8	A'	1480	1480	3.72
9	A'	1448	1448	1.64
10	A'	1264	1264	0.09
11	A'	1249	1249	0.03
12	A'	1122	1122	15.28
13	A'	1023	1023	3.42
14	A'	974	974	6.28
15	A'	826	826	2.03
16	A'	782	782	6.86
17	A'	378	378	0.17
18	A"	3252	3252	0.29
19	A"	3170	3170	22.50
20	A"	3124	3124	36.13
21	A"	1557	1557	1.98
22	A"	1536	1536	3.12
23	A"	1241	1241	0.40
24	A"	1202	1202	1.08
25	A"	1152	1152	7.26
26	A"	1140	1140	0.42
27	A"	879	879	0.86
28	A"	861	861	14.64
29	A"	353	353	0.89
30	A"	221	221	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.407	0.000
C2	-0.883	1.295	0.000
H3	1.289	0.952	0.000
C4	0.347	-0.909	0.762
C5	0.347	-0.909	-0.762
H6	1.251	-1.214	1.279
H7	1.251	-1.214	-1.279
H8	-0.566	-1.198	1.271
H9	-0.566	-1.198	-1.271
H10	-1.798	0.690	0.000
H11	-0.908	1.939	0.887
H12	-0.908	1.939	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5170	1.0873	1.5209	1.5209	2.2537	2.2537	2.2424	2.2424	2.1637	2.1699	2.1699
C2	1.5170		2.1987	2.6365	2.6365	3.5328	3.5328	2.8161	2.8161	1.0969	1.0964	1.0964
H3	1.0873	2.1987		2.2200	2.2200	2.5151	2.5151	3.1110	3.1110	3.0977	2.5668	2.5668
C4	1.5209	2.6365	2.2200		1.5232	1.0845	2.2520	1.0855	2.2473	2.7818	3.1148	3.5220
C5	1.5209	2.6365	2.2200	1.5232		2.2520	1.0845	2.2473	1.0855	2.7818	3.5220	3.1148
H6	2.2537	3.5328	2.5151	1.0845	2.2520		2.5573	1.8172	3.1310	3.8147	3.8408	4.3920
H7	2.2537	3.5328	2.5151	2.2520	1.0845	2.5573		3.1310	1.8172	3.8147	4.3920	3.8408
H8	2.2424	2.8161	3.1110	1.0855	2.2473	1.8172	3.1310		2.5421	2.5877	3.1785	3.8228
H9	2.2424	2.8161	3.1110	2.2473	1.0855	3.1310	1.8172	2.5421		2.5877	3.8228	3.1785
H10	2.1637	1.0969	3.0977	2.7818	2.7818	3.8147	3.8147	2.5877	2.5877		1.7714	1.7714
H11	2.1699	1.0964	2.5668	3.1148	3.5220	3.8408	4.3920	3.1785	3.8228	1.7714		1.7745
H12	2.1699	1.0964	2.5668	3.5220	3.1148	4.3920	3.8408	3.8228	3.1785	1.7714	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.719	C1	C2	H11	111.236
C1	C2	H12	111.236	C1	C4	H5	59.950
C1	C4	H6	118.815	C1	C4	H8	117.741
C1	H5	C4	59.950	C1	H5	H7	118.815
C1	H5	H9	117.741	C2	C1	C3	114.167
C2	C1	C4	120.422	C2	C1	H5	120.422
C3	C1	C4	115.670	C3	C1	H5	115.670
C4	C1	H5	60.099	C4	H5	H7	118.475
C4	H5	H9	117.991	H5	C4	H6	118.475
H5	C4	H8	117.991	H6	C4	H8	113.745
H7	H5	H9	113.745	H10	C2	H11	107.731
H10	C2	H12	107.731	H11	C2	H12	108.034

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	-0.131
2	C	-0.402
3	H	0.140
4	C	-0.293
5	C	-0.293
6	H	0.144
7	H	0.144
8	H	0.143
9	H	0.143
10	H	0.130
11	H	0.138
12	H	0.138

	x	y	z	Total
	0.010	0.128	0.000	0.128
CHELPG
AIM
ESP

	x	y	z
x	5.702	-0.347	0.000
y	-0.347	6.126	0.000
z	0.000	0.000	5.797

<r²>	84.560
(<r²>)^1/2	9.196

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)