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	hartrees
Energy at 0K	-156.987646
Energy at 298.15K	-156.996103
HF Energy	-156.987646
Nuclear repulsion energy	123.248295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3138	21.15
2	A'	3071	3053	21.20
3	A'	3060	3042	12.55
4	A'	3038	3020	13.33
5	A'	2960	2943	36.33
6	A'	1448	1439	1.96
7	A'	1420	1412	8.14
8	A'	1366	1358	1.97
9	A'	1328	1320	2.71
10	A'	1200	1193	0.12
11	A'	1168	1162	0.02
12	A'	1012	1006	1.46
13	A'	976	970	11.37
14	A'	906	900	3.09
15	A'	782	778	6.33
16	A'	745	741	0.50
17	A'	354	352	0.26
18	A"	3142	3123	0.29
19	A"	3055	3037	21.89
20	A"	3035	3017	25.10
21	A"	1413	1405	2.13
22	A"	1385	1377	2.24
23	A"	1142	1135	0.52
24	A"	1083	1077	0.22
25	A"	1061	1055	4.56
26	A"	1010	1004	1.06
27	A"	861	856	6.28
28	A"	781	777	3.95
29	A"	332	330	0.66
30	A"	225	223	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.406	0.000
C2	-0.882	1.289	0.000
H3	1.305	0.953	0.000
C4	0.347	-0.906	0.759
C5	0.347	-0.906	-0.759
H6	1.266	-1.214	1.280
H7	1.266	-1.214	-1.280
H8	-0.583	-1.197	1.271
H9	-0.583	-1.197	-1.271
H10	-1.810	0.680	0.000
H11	-0.913	1.944	0.896
H12	-0.913	1.944	-0.896

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5132	1.1029	1.5155	1.5155	2.2594	2.2594	2.2473	2.2473	2.1747	2.1810	2.1810
C2	1.5132		2.2124	2.6273	2.6273	3.5372	3.5372	2.8079	2.8079	1.1102	1.1104	1.1104
H3	1.1029	2.2124		2.2244	2.2244	2.5166	2.5166	3.1308	3.1308	3.1271	2.5897	2.5897
C4	1.5155	2.6273	2.2244		1.5174	1.1000	2.2570	1.1010	2.2515	2.7830	3.1188	3.5280
C5	1.5155	2.6273	2.2244	1.5174		2.2570	1.1000	2.2515	1.1010	2.7830	3.5280	3.1188
H6	2.2594	3.5372	2.5166	1.1000	2.2570		2.5596	1.8487	3.1502	3.8321	3.8553	4.4104
H7	2.2594	3.5372	2.5166	2.2570	1.1000	2.5596		3.1502	1.8487	3.8321	4.4104	3.8553
H8	2.2473	2.8079	3.1308	1.1010	2.2515	1.8487	3.1502		2.5417	2.5778	3.1801	3.8301
H9	2.2473	2.8079	3.1308	2.2515	1.1010	3.1502	1.8487	2.5417		2.5778	3.8301	3.1801
H10	2.1747	1.1102	3.1271	2.7830	2.7830	3.8321	3.8321	2.5778	2.5778		1.7898	1.7898
H11	2.1810	1.1104	2.5897	3.1188	3.5280	3.8553	4.4104	3.1801	3.8301	1.7898		1.7927
H12	2.1810	1.1104	2.5897	3.5280	3.1188	4.4104	3.8553	3.8301	3.1801	1.7898	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.057	C1	C2	H11	111.541
C1	C2	H12	111.541	C1	C4	H5	59.957
C1	C4	H6	118.646	C1	C4	H8	117.510
C1	H5	C4	59.957	C1	H5	H7	118.646
C1	H5	H9	117.510	C2	C1	C3	114.582
C2	C1	C4	120.334	C2	C1	H5	120.334
C3	C1	C4	115.419	C3	C1	H5	115.419
C4	C1	H5	60.087	C4	H5	H7	118.276
C4	H5	H9	117.718	H5	C4	H6	118.276
H5	C4	H8	117.718	H6	C4	H8	114.271
H7	H5	H9	114.271	H10	C2	H11	107.418
H10	C2	H12	107.418	H11	C2	H12	107.654

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.147
2	C	-0.000
3	H	0.001
4	C	-0.029
5	C	-0.029
6	H	0.030
7	H	0.030
8	H	0.027
9	H	0.027
10	H	0.022
11	H	0.034
12	H	0.034

	x	y	z	Total
	0.024	0.134	0.000	0.136
CHELPG
AIM
ESP

	x	y	z
x	6.421	-0.513	0.000
y	-0.513	6.943	0.000
z	0.000	0.000	6.388

<r²>	84.543
(<r²>)^1/2	9.195

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)