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	hartrees
Energy at 0K	-157.040842
Energy at 298.15K	-157.049307
HF Energy	-157.040842
Nuclear repulsion energy	123.895782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3110	23.29
2	A'	3065	3030	15.79
3	A'	3059	3025	13.97
4	A'	3017	2983	18.98
5	A'	2952	2919	36.64
6	A'	1458	1441	1.26
7	A'	1445	1429	9.52
8	A'	1370	1355	3.97
9	A'	1345	1329	2.09
10	A'	1203	1189	0.00
11	A'	1173	1160	0.01
12	A'	1007	995	4.45
13	A'	976	965	12.51
14	A'	910	900	2.44
15	A'	777	768	6.01
16	A'	749	740	1.18
17	A'	351	347	0.19
18	A"	3130	3095	0.29
19	A"	3055	3020	25.16
20	A"	3014	2981	26.68
21	A"	1436	1420	2.49
22	A"	1414	1398	3.14
23	A"	1154	1141	0.69
24	A"	1098	1086	0.02
25	A"	1070	1058	3.90
26	A"	1022	1010	1.41
27	A"	853	844	7.17
28	A"	789	781	4.47
29	A"	331	327	0.64
30	A"	218	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.404	0.000
C2	-0.880	1.284	0.000
H3	1.296	0.945	0.000
C4	0.347	-0.902	0.756
C5	0.347	-0.902	-0.756
H6	1.256	-1.208	1.271
H7	1.256	-1.208	-1.271
H8	-0.575	-1.189	1.263
H9	-0.575	-1.189	-1.263
H10	-1.797	0.676	0.000
H11	-0.911	1.932	0.889
H12	-0.911	1.932	-0.889

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5099	1.0925	1.5091	1.5091	2.2459	2.2459	2.2325	2.2325	2.1612	2.1696	2.1696
C2	1.5099		2.2026	2.6184	2.6184	3.5206	3.5206	2.7942	2.7942	1.1004	1.1005	1.1005
H3	1.0925	2.2026		2.2097	2.2097	2.5007	2.5007	3.1065	3.1065	3.1050	2.5763	2.5763
C4	1.5091	2.6184	2.2097		1.5124	1.0895	2.2434	1.0905	2.2383	2.7674	3.1032	3.5099
C5	1.5091	2.6184	2.2097	1.5124		2.2434	1.0895	2.2383	1.0905	2.7674	3.5099	3.1032
H6	2.2459	3.5206	2.5007	1.0895	2.2434		2.5429	1.8315	3.1270	3.8070	3.8348	4.3850
H7	2.2459	3.5206	2.5007	2.2434	1.0895	2.5429		3.1270	1.8315	3.8070	4.3850	3.8348
H8	2.2325	2.7942	3.1065	1.0905	2.2383	1.8315	3.1270		2.5263	2.5631	3.1615	3.8063
H9	2.2325	2.7942	3.1065	2.2383	1.0905	3.1270	1.8315	2.5263		2.5631	3.8063	3.1615
H10	2.1612	1.1004	3.1050	2.7674	2.7674	3.8070	3.8070	2.5631	2.5631		1.7756	1.7756
H11	2.1696	1.1005	2.5763	3.1032	3.5099	3.8348	4.3850	3.1615	3.8063	1.7756		1.7784
H12	2.1696	1.1005	2.5763	3.5099	3.1032	4.3850	3.8348	3.8063	3.1615	1.7756	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.801	C1	C2	H11	111.464
C1	C2	H12	111.464	C1	C4	H5	59.927
C1	C4	H6	118.714	C1	C4	H8	117.460
C1	H5	C4	59.927	C1	H5	H7	118.714
C1	H5	H9	117.460	C2	C1	C3	114.693
C2	C1	C4	120.291	C2	C1	H5	120.291
C3	C1	C4	115.353	C3	C1	H5	115.353
C4	C1	H5	60.145	C4	H5	H7	118.224
C4	H5	H9	117.702	H5	C4	H6	118.224
H5	C4	H8	117.702	H6	C4	H8	114.312
H7	H5	H9	114.312	H10	C2	H11	107.562
H10	C2	H12	107.562	H11	C2	H12	107.802

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.113
2	C	-0.572
3	H	0.234
4	C	-0.589
5	C	-0.589
6	H	0.196
7	H	0.196
8	H	0.224
9	H	0.224
10	H	0.244
11	H	0.160
12	H	0.160

	x	y	z	Total
	0.047	0.133	0.000	0.141
CHELPG
AIM
ESP

	x	y	z
x	7.198	-0.591	0.000
y	-0.591	8.140	0.000
z	0.000	0.000	7.483

<r²>	84.127
(<r²>)^1/2	9.172

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)