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	hartrees
Energy at 0K	-156.083274
Energy at 298.15K	-156.091913
HF Energy	-155.962269
Nuclear repulsion energy	123.571873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3281	18.76
2	A'	3205	3205	11.68
3	A'	3189	3189	8.45
4	A'	3127	3127	20.71
5	A'	3065	3065	25.95
6	A'	1588	1588	7.40
7	A'	1556	1556	2.73
8	A'	1487	1487	4.39
9	A'	1425	1425	1.34
10	A'	1258	1258	0.24
11	A'	1204	1204	0.04
12	A'	1103	1103	22.52
13	A'	1010	1010	0.06
14	A'	956	956	7.05
15	A'	816	816	0.96
16	A'	764	764	7.12
17	A'	373	373	0.17
18	A"	3265	3265	0.16
19	A"	3183	3183	15.84
20	A"	3126	3126	26.99
21	A"	1581	1581	2.15
22	A"	1538	1538	3.80
23	A"	1229	1229	0.65
24	A"	1195	1195	1.09
25	A"	1153	1153	7.21
26	A"	1126	1126	1.75
27	A"	869	869	0.47
28	A"	839	839	13.63
29	A"	354	354	1.17
30	A"	225	225	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	0.419	0.000
C2	-0.902	1.270	0.000
H3	1.287	0.972	0.000
C4	0.355	-0.899	0.765
C5	0.355	-0.899	-0.765
H6	1.264	-1.200	1.269
H7	1.264	-1.200	-1.269
H8	-0.561	-1.180	1.267
H9	-0.561	-1.180	-1.267
H10	-1.792	0.633	0.000
H11	-0.942	1.909	0.888
H12	-0.942	1.909	-0.888

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5182	1.0837	1.5239	1.5239	2.2484	2.2484	2.2368	2.2368	2.1584	2.1666	2.1666
C2	1.5182		2.2090	2.6212	2.6212	3.5216	3.5216	2.7793	2.7793	1.0949	1.0948	1.0948
H3	1.0837	2.2090		2.2262	2.2262	2.5155	2.5155	3.1074	3.1074	3.0980	2.5761	2.5761
C4	1.5239	2.6212	2.2262		1.5305	1.0818	2.2480	1.0824	2.2475	2.7468	3.0964	3.5077
C5	1.5239	2.6212	2.2262	1.5305		2.2480	1.0818	2.2475	1.0824	2.7468	3.5077	3.0964
H6	2.2484	3.5216	2.5155	1.0818	2.2480		2.5371	1.8260	3.1250	3.7831	3.8319	4.3803
H7	2.2484	3.5216	2.5155	2.2480	1.0818	2.5371		3.1250	1.8260	3.7831	4.3803	3.8319
H8	2.2368	2.7793	3.1074	1.0824	2.2475	1.8260	3.1250		2.5348	2.5314	3.1361	3.7861
H9	2.2368	2.7793	3.1074	2.2475	1.0824	3.1250	1.8260	2.5348		2.5314	3.7861	3.1361
H10	2.1584	1.0949	3.0980	2.7468	2.7468	3.7831	3.7831	2.5314	2.5314		1.7721	1.7721
H11	2.1666	1.0948	2.5761	3.0964	3.5077	3.8319	4.3803	3.1361	3.7861	1.7721		1.7751
H12	2.1666	1.0948	2.5761	3.5077	3.0964	4.3803	3.8319	3.7861	3.1361	1.7721	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.321	C1	C2	H11	110.988
C1	C2	H12	110.988	C1	C4	H5	59.857
C1	C4	H6	118.294	C1	C4	H8	117.224
C1	H5	C4	59.857	C1	H5	H7	118.294
C1	H5	H9	117.224	C2	C1	C3	115.184
C2	C1	C4	118.998	C2	C1	H5	118.998
C3	C1	C4	116.217	C3	C1	H5	116.217
C4	C1	H5	60.286	C4	H5	H7	117.727
C4	H5	H9	117.641	H5	C4	H6	117.727
H5	C4	H8	117.641	H6	C4	H8	115.074
H7	H5	H9	115.074	H10	C2	H11	108.056
H10	C2	H12	108.056	H11	C2	H12	108.325

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B2PLYP/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	-0.257
2	C	-0.535
3	H	0.198
4	C	-0.382
5	C	-0.382
6	H	0.200
7	H	0.200
8	H	0.198
9	H	0.198
10	H	0.182
11	H	0.190
12	H	0.190

	x	y	z	Total
	0.002	0.104	0.000	0.104
CHELPG
AIM
ESP

	x	y	z
x	5.422	-0.363	0.000
y	-0.363	5.785	0.000
z	0.000	0.000	5.487

<r²>	84.060
(<r²>)^1/2	9.168

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)