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	hartrees
Energy at 0K	-157.038387
Energy at 298.15K	-157.046995
HF Energy	-157.038387
Nuclear repulsion energy	124.429235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3107	23.31
2	A'	3175	3030	18.89
3	A'	3164	3020	13.58
4	A'	3132	2989	18.67
5	A'	3053	2913	32.85
6	A'	1535	1465	1.47
7	A'	1510	1441	7.81
8	A'	1443	1377	3.05
9	A'	1401	1337	2.23
10	A'	1253	1196	0.15
11	A'	1222	1166	0.06
12	A'	1074	1025	4.62
13	A'	1020	973	12.42
14	A'	948	905	3.23
15	A'	814	777	6.74
16	A'	782	746	0.71
17	A'	366	349	0.21
18	A"	3242	3094	0.27
19	A"	3159	3015	23.19
20	A"	3132	2989	27.66
21	A"	1502	1433	1.72
22	A"	1477	1410	2.47
23	A"	1204	1149	0.54
24	A"	1149	1097	0.30
25	A"	1116	1065	5.50
26	A"	1078	1028	1.62
27	A"	902	861	6.95
28	A"	822	784	4.98
29	A"	345	330	0.77
30	A"	230	219	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.403	0.000
C2	-0.879	1.278	0.000
H3	1.291	0.944	0.000
C4	0.346	-0.897	0.752
C5	0.346	-0.897	-0.752
H6	1.252	-1.202	1.267
H7	1.252	-1.202	-1.267
H8	-0.571	-1.186	1.258
H9	-0.571	-1.186	-1.258
H10	-1.791	0.671	0.000
H11	-0.912	1.922	0.885
H12	-0.912	1.922	-0.885

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5059	1.0884	1.5016	1.5016	2.2358	2.2358	2.2242	2.2242	2.1537	2.1623	2.1623
C2	1.5059		2.1953	2.6074	2.6074	3.5064	3.5064	2.7837	2.7837	1.0956	1.0955	1.0955
H3	1.0884	2.1953		2.2014	2.2014	2.4916	2.4916	3.0955	3.0955	3.0935	2.5674	2.5674
C4	1.5016	2.6074	2.2014		1.5034	1.0856	2.2333	1.0866	2.2281	2.7550	3.0903	3.4946
C5	1.5016	2.6074	2.2014	1.5034		2.2333	1.0856	2.2281	1.0866	2.7550	3.4946	3.0903
H6	2.2358	3.5064	2.4916	1.0856	2.2333		2.5337	1.8229	3.1144	3.7906	3.8191	4.3671
H7	2.2358	3.5064	2.4916	2.2333	1.0856	2.5337		3.1144	1.8229	3.7906	4.3671	3.8191
H8	2.2242	2.7837	3.0955	1.0866	2.2281	1.8229	3.1144		2.5167	2.5531	3.1488	3.7910
H9	2.2242	2.7837	3.0955	2.2281	1.0866	3.1144	1.8229	2.5167		2.5531	3.7910	3.1488
H10	2.1537	1.0956	3.0935	2.7550	2.7550	3.7906	3.7906	2.5531	2.5531		1.7673	1.7673
H11	2.1623	1.0955	2.5674	3.0903	3.4946	3.8191	4.3671	3.1488	3.7910	1.7673		1.7708
H12	2.1623	1.0955	2.5674	3.4946	3.0903	4.3671	3.8191	3.7910	3.1488	1.7673	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.780	C1	C2	H11	111.477
C1	C2	H12	111.477	C1	C4	H5	59.960
C1	C4	H6	118.694	C1	C4	H8	117.595
C1	H5	C4	59.960	C1	H5	H7	118.694
C1	H5	H9	117.595	C2	C1	C3	114.645
C2	C1	C4	120.218	C2	C1	H5	120.218
C3	C1	C4	115.487	C3	C1	H5	115.487
C4	C1	H5	60.080	C4	H5	H7	118.329
C4	H5	H9	117.794	H5	C4	H6	118.329
H5	C4	H8	117.794	H6	C4	H8	114.111
H7	H5	H9	114.111	H10	C2	H11	107.534
H10	C2	H12	107.534	H11	C2	H12	107.851

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HSEh1PBE/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	-0.117
2	C	-0.383
3	H	0.129
4	C	-0.275
5	C	-0.275
6	H	0.135
7	H	0.135
8	H	0.133
9	H	0.133
10	H	0.121
11	H	0.131
12	H	0.131

	x	y	z	Total
	0.019	0.105	0.000	0.107
CHELPG
AIM
ESP

	x	y	z
x	5.903	-0.408	0.000
y	-0.408	6.338	0.000
z	0.000	0.000	5.931

<r²>	83.005
(<r²>)^1/2	9.111

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)