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	hartrees
Energy at 0K	-157.040139
Energy at 298.15K	-157.048723
HF Energy	-156.842382
Nuclear repulsion energy	123.788577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3127	25.76
2	A'	3170	3049	18.13
3	A'	3155	3035	12.41
4	A'	3116	2997	22.38
5	A'	3041	2925	36.06
6	A'	1513	1456	1.58
7	A'	1491	1434	7.82
8	A'	1423	1368	3.33
9	A'	1386	1333	2.38
10	A'	1233	1186	0.02
11	A'	1212	1165	0.05
12	A'	1038	998	5.96
13	A'	1001	963	9.64
14	A'	939	903	2.19
15	A'	794	763	5.30
16	A'	768	738	2.46
17	A'	366	352	0.19
18	A"	3237	3114	0.26
19	A"	3150	3029	24.06
20	A"	3114	2995	30.62
21	A"	1479	1422	1.55
22	A"	1464	1408	2.79
23	A"	1189	1144	0.64
24	A"	1132	1089	0.01
25	A"	1104	1061	3.38
26	A"	1054	1014	0.96
27	A"	870	837	9.47
28	A"	813	782	4.24
29	A"	344	330	0.52
30	A"	226	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	0.407	0.000
C2	-0.886	1.281	0.000
H3	1.296	0.949	0.000
C4	0.349	-0.901	0.759
C5	0.349	-0.901	-0.759
H6	1.260	-1.207	1.270
H7	1.260	-1.207	-1.270
H8	-0.573	-1.188	1.265
H9	-0.573	-1.188	-1.265
H10	-1.796	0.665	0.000
H11	-0.917	1.927	0.890
H12	-0.917	1.927	-0.890

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5124	1.0915	1.5121	1.5121	2.2467	2.2467	2.2344	2.2344	2.1599	2.1686	2.1686
C2	1.5124		2.2068	2.6192	2.6192	3.5223	3.5223	2.7918	2.7918	1.0994	1.0996	1.0996
H3	1.0915	2.2068		2.2124	2.2124	2.5022	2.5022	3.1078	3.1078	3.1050	2.5780	2.5780
C4	1.5121	2.6192	2.2124		1.5180	1.0887	2.2450	1.0897	2.2420	2.7615	3.1005	3.5092
C5	1.5121	2.6192	2.2124	1.5180		2.2450	1.0887	2.2420	1.0897	2.7615	3.5092	3.1005
H6	2.2467	3.5223	2.5022	1.0887	2.2450		2.5396	1.8330	3.1277	3.8018	3.8345	4.3843
H7	2.2467	3.5223	2.5022	2.2450	1.0887	2.5396		3.1277	1.8330	3.8018	4.3843	3.8345
H8	2.2344	2.7918	3.1078	1.0897	2.2420	1.8330	3.1277		2.5291	2.5549	3.1559	3.8026
H9	2.2344	2.7918	3.1078	2.2420	1.0897	3.1277	1.8330	2.5291		2.5549	3.8026	3.1559
H10	2.1599	1.0994	3.1050	2.7615	2.7615	3.8018	3.8018	2.5549	2.5549		1.7764	1.7764
H11	2.1686	1.0996	2.5780	3.1005	3.5092	3.8345	4.3843	3.1559	3.8026	1.7764		1.7794
H12	2.1686	1.0996	2.5780	3.5092	3.1005	4.3843	3.8345	3.8026	3.1559	1.7764	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.586	C1	C2	H11	111.268
C1	C2	H12	111.268	C1	C4	H5	59.871
C1	C4	H6	118.603	C1	C4	H8	117.445
C1	H5	C4	59.871	C1	H5	H7	118.603
C1	H5	H9	117.445	C2	C1	C3	114.926
C2	C1	C4	119.994	C2	C1	H5	119.994
C3	C1	C4	115.427	C3	C1	H5	115.427
C4	C1	H5	60.258	C4	H5	H7	117.982
C4	H5	H9	117.643	H5	C4	H6	117.982
H5	C4	H8	117.643	H6	C4	H8	114.592
H7	H5	H9	114.592	H10	C2	H11	107.771
H10	C2	H12	107.771	H11	C2	H12	108.026

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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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All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)