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	hartrees
Energy at 0K	-157.229457
Energy at 298.15K	-157.238020
HF Energy	-157.229457
Nuclear repulsion energy	123.818348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3104	30.20
2	A'	3140	3027	19.48
3	A'	3133	3021	17.91
4	A'	3092	2981	22.49
5	A'	3025	2917	42.39
6	A'	1520	1465	1.16
7	A'	1504	1451	9.44
8	A'	1429	1378	3.50
9	A'	1396	1346	3.11
10	A'	1234	1189	0.00
11	A'	1209	1166	0.00
12	A'	1051	1014	10.61
13	A'	997	962	8.77
14	A'	943	909	3.45
15	A'	796	768	4.54
16	A'	766	739	4.67
17	A'	365	352	0.20
18	A"	3205	3091	0.26
19	A"	3128	3016	29.34
20	A"	3088	2977	34.60
21	A"	1496	1443	2.61
22	A"	1474	1421	2.16
23	A"	1197	1154	0.75
24	A"	1141	1100	0.09
25	A"	1107	1067	4.35
26	A"	1070	1031	1.63
27	A"	866	835	9.16
28	A"	822	793	6.19
29	A"	343	331	0.72
30	A"	222	214	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.403	0.000
C2	-0.881	1.291	0.000
H3	1.292	0.943	0.000
C4	0.347	-0.904	0.757
C5	0.347	-0.904	-0.757
H6	1.253	-1.210	1.272
H7	1.253	-1.210	-1.272
H8	-0.570	-1.195	1.264
H9	-0.570	-1.195	-1.264
H10	-1.799	0.691	0.000
H11	-0.906	1.935	0.887
H12	-0.906	1.935	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5149	1.0891	1.5105	1.5105	2.2449	2.2449	2.2341	2.2341	2.1645	2.1692	2.1692
C2	1.5149		2.2005	2.6264	2.6264	3.5248	3.5248	2.8059	2.8059	1.0963	1.0967	1.0967
H3	1.0891	2.2005		2.2092	2.2092	2.5008	2.5008	3.1045	3.1045	3.1010	2.5697	2.5697
C4	1.5105	2.6264	2.2092		1.5146	1.0864	2.2435	1.0873	2.2388	2.7786	3.1066	3.5124
C5	1.5105	2.6264	2.2092	1.5146		2.2435	1.0864	2.2388	1.0873	2.7786	3.5124	3.1066
H6	2.2449	3.5248	2.5008	1.0864	2.2435		2.5439	1.8237	3.1238	3.8138	3.8346	4.3835
H7	2.2449	3.5248	2.5008	2.2435	1.0864	2.5439		3.1238	1.8237	3.8138	4.3835	3.8346
H8	2.2341	2.8059	3.1045	1.0873	2.2388	1.8237	3.1238		2.5286	2.5814	3.1710	3.8130
H9	2.2341	2.8059	3.1045	2.2388	1.0873	3.1238	1.8237	2.5286		2.5814	3.8130	3.1710
H10	2.1645	1.0963	3.1010	2.7786	2.7786	3.8138	3.8138	2.5814	2.5814		1.7696	1.7696
H11	2.1692	1.0967	2.5697	3.1066	3.5124	3.8346	4.3835	3.1710	3.8130	1.7696		1.7733
H12	2.1692	1.0967	2.5697	3.5124	3.1066	4.3835	3.8346	3.8130	3.1710	1.7696	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.956	C1	C2	H11	111.313
C1	C2	H12	111.313	C1	C4	H5	59.910
C1	C4	H6	118.732	C1	C4	H8	117.711
C1	H5	C4	59.910	C1	H5	H7	118.732
C1	H5	H9	117.711	C2	C1	C3	114.361
C2	C1	C4	120.477	C2	C1	H5	120.477
C3	C1	C4	115.427	C3	C1	H5	115.427
C4	C1	H5	60.181	C4	H5	H7	118.274
C4	H5	H9	117.793	H5	C4	H6	118.274
H5	C4	H8	117.793	H6	C4	H8	114.070
H7	H5	H9	114.070	H10	C2	H11	107.593
H10	C2	H12	107.593	H11	C2	H12	107.898

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYP/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	0.130
2	C	-0.590
3	H	0.136
4	C	-0.337
5	C	-0.337
6	H	0.144
7	H	0.144
8	H	0.141
9	H	0.141
10	H	0.135
11	H	0.146
12	H	0.146

	x	y	z	Total
	0.035	0.140	0.000	0.145
CHELPG
AIM
ESP

	x	y	z
x	6.432	-0.482	0.000
y	-0.482	7.340	0.000
z	0.000	0.000	6.835

<r²>	84.339
(<r²>)^1/2	9.184

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)