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	hartrees
Energy at 0K	-156.350796
Energy at 298.15K	-156.359398
HF Energy	-156.350796
Nuclear repulsion energy	123.505269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3138	20.45
2	A'	3174	3063	12.92
3	A'	3161	3050	9.52
4	A'	3099	2990	20.55
5	A'	3039	2932	28.89
6	A'	1567	1512	7.93
7	A'	1535	1481	3.10
8	A'	1468	1416	4.48
9	A'	1409	1360	1.46
10	A'	1244	1200	0.33
11	A'	1199	1156	0.04
12	A'	1076	1038	23.85
13	A'	1000	965	0.13
14	A'	949	915	7.12
15	A'	805	777	1.28
16	A'	760	733	6.73
17	A'	369	356	0.18
18	A"	3235	3121	0.18
19	A"	3155	3045	17.56
20	A"	3095	2986	28.51
21	A"	1560	1505	2.47
22	A"	1516	1463	4.42
23	A"	1213	1171	0.75
24	A"	1173	1132	1.61
25	A"	1134	1094	6.85
26	A"	1103	1064	2.47
27	A"	855	825	0.08
28	A"	832	803	13.94
29	A"	347	335	1.22
30	A"	221	214	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	0.418	0.000
C2	-0.900	1.272	0.000
H3	1.290	0.970	0.000
C4	0.355	-0.900	0.765
C5	0.355	-0.900	-0.765
H6	1.265	-1.201	1.269
H7	1.265	-1.201	-1.269
H8	-0.564	-1.183	1.267
H9	-0.564	-1.183	-1.267
H10	-1.795	0.638	0.000
H11	-0.940	1.913	0.888
H12	-0.940	1.913	-0.888

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5178	1.0857	1.5241	1.5241	2.2498	2.2498	2.2386	2.2386	2.1610	2.1683	2.1683
C2	1.5178		2.2104	2.6225	2.6225	3.5234	3.5234	2.7827	2.7827	1.0965	1.0968	1.0968
H3	1.0857	2.2104		2.2265	2.2265	2.5150	2.5150	3.1103	3.1103	3.1024	2.5787	2.5787
C4	1.5241	2.6225	2.2265		1.5294	1.0836	2.2488	1.0842	2.2477	2.7519	3.0999	3.5110
C5	1.5241	2.6225	2.2265	1.5294		2.2488	1.0836	2.2477	1.0842	2.7519	3.5110	3.0999
H6	2.2498	3.5234	2.5150	1.0836	2.2488		2.5390	1.8288	3.1274	3.7893	3.8349	4.3839
H7	2.2498	3.5234	2.5150	2.2488	1.0836	2.5390		3.1274	1.8288	3.7893	4.3839	3.8349
H8	2.2386	2.7827	3.1103	1.0842	2.2477	1.8288	3.1274		2.5349	2.5373	3.1418	3.7915
H9	2.2386	2.7827	3.1103	2.2477	1.0842	3.1274	1.8288	2.5349		2.5373	3.7915	3.1418
H10	2.1610	1.0965	3.1024	2.7519	2.7519	3.7893	3.7893	2.5373	2.5373		1.7742	1.7742
H11	2.1683	1.0968	2.5787	3.0999	3.5110	3.8349	4.3839	3.1418	3.7915	1.7742		1.7770
H12	2.1683	1.0968	2.5787	3.5110	3.0999	4.3839	3.8349	3.7915	3.1418	1.7742	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.469	C1	C2	H11	111.038
C1	C2	H12	111.038	C1	C4	H5	59.886
C1	C4	H6	118.267	C1	C4	H8	117.244
C1	H5	C4	59.886	C1	H5	H7	118.267
C1	H5	H9	117.244	C2	C1	C3	115.212
C2	C1	C4	119.115	C2	C1	H5	119.115
C3	C1	C4	116.093	C3	C1	H5	116.093
C4	C1	H5	60.228	C4	H5	H7	117.765
C4	H5	H9	117.627	H5	C4	H6	117.765
H5	C4	H8	117.627	H6	C4	H8	115.054
H7	H5	H9	115.054	H10	C2	H11	107.983
H10	C2	H12	107.983	H11	C2	H12	108.211

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYPultrafine/3-21G

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	-0.247
2	C	-0.542
3	H	0.194
4	C	-0.378
5	C	-0.378
6	H	0.197
7	H	0.197
8	H	0.196
9	H	0.196
10	H	0.183
11	H	0.190
12	H	0.190

	x	y	z	Total
	0.001	0.105	0.000	0.105
CHELPG
AIM
ESP

	x	y	z
x	5.478	-0.385	0.000
y	-0.385	5.861	0.000
z	0.000	0.000	5.530

<r²>	83.985
(<r²>)^1/2	9.164

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)