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	hartrees
Energy at 0K	-157.268859
Energy at 298.15K	-157.277457
HF Energy	-157.268859
Nuclear repulsion energy	124.243058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3100	27.67
2	A'	3134	3025	19.26
3	A'	3126	3018	14.08
4	A'	3081	2974	22.14
5	A'	3020	2915	36.43
6	A'	1516	1463	1.18
7	A'	1504	1452	9.26
8	A'	1428	1379	3.80
9	A'	1400	1352	1.98
10	A'	1234	1192	0.00
11	A'	1211	1169	0.00
12	A'	1051	1015	10.71
13	A'	997	963	7.11
14	A'	946	913	3.80
15	A'	800	772	3.35
16	A'	768	741	5.29
17	A'	369	356	0.20
18	A"	3196	3086	0.28
19	A"	3122	3014	27.31
20	A"	3076	2970	32.40
21	A"	1496	1444	2.21
22	A"	1476	1425	3.20
23	A"	1201	1159	0.77
24	A"	1146	1106	0.11
25	A"	1111	1073	4.46
26	A"	1075	1038	1.58
27	A"	864	834	8.15
28	A"	827	798	6.52
29	A"	347	335	0.74
30	A"	223	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.401	0.000
C2	-0.878	1.286	0.000
H3	1.288	0.939	0.000
C4	0.346	-0.901	0.755
C5	0.346	-0.901	-0.755
H6	1.250	-1.205	1.267
H7	1.250	-1.205	-1.267
H8	-0.569	-1.190	1.259
H9	-0.569	-1.190	-1.259
H10	-1.793	0.688	0.000
H11	-0.904	1.929	0.884
H12	-0.904	1.929	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5101	1.0852	1.5053	1.5053	2.2365	2.2365	2.2258	2.2258	2.1581	2.1626	2.1626
C2	1.5101		2.1942	2.6173	2.6173	3.5125	3.5125	2.7951	2.7951	1.0931	1.0935	1.0935
H3	1.0852	2.1942		2.2010	2.2010	2.4904	2.4904	3.0931	3.0931	3.0919	2.5626	2.5626
C4	1.5053	2.6173	2.2010		1.5092	1.0826	2.2350	1.0835	2.2303	2.7694	3.0966	3.5009
C5	1.5053	2.6173	2.2010	1.5092		2.2350	1.0826	2.2303	1.0835	2.7694	3.5009	3.0966
H6	2.2365	3.5125	2.4904	1.0826	2.2350		2.5331	1.8185	3.1122	3.8010	3.8220	4.3686
H7	2.2365	3.5125	2.4904	2.2350	1.0826	2.5331		3.1122	1.8185	3.8010	4.3686	3.8220
H8	2.2258	2.7951	3.0931	1.0835	2.2303	1.8185	3.1122		2.5182	2.5715	3.1598	3.7994
H9	2.2258	2.7951	3.0931	2.2303	1.0835	3.1122	1.8185	2.5182		2.5715	3.7994	3.1598
H10	2.1581	1.0931	3.0919	2.7694	2.7694	3.8010	3.8010	2.5715	2.5715		1.7646	1.7646
H11	2.1626	1.0935	2.5626	3.0966	3.5009	3.8220	4.3686	3.1598	3.7994	1.7646		1.7675
H12	2.1626	1.0935	2.5626	3.5009	3.0966	4.3686	3.8220	3.7994	3.1598	1.7646	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.977	C1	C2	H11	111.315
C1	C2	H12	111.315	C1	C4	H5	59.913
C1	C4	H6	118.678	C1	C4	H8	117.666
C1	H5	C4	59.913	C1	H5	H7	118.678
C1	H5	H9	117.666	C2	C1	C3	114.444
C2	C1	C4	120.452	C2	C1	H5	120.452
C3	C1	C4	115.386	C3	C1	H5	115.386
C4	C1	H5	60.174	C4	H5	H7	118.222
C4	H5	H9	117.753	H5	C4	H6	118.222
H5	C4	H8	117.753	H6	C4	H8	114.185
H7	H5	H9	114.185	H10	C2	H11	107.606
H10	C2	H12	107.606	H11	C2	H12	107.846

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYP/TZVP

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	-0.078
2	C	-0.343
3	H	0.147
4	C	-0.300
5	C	-0.300
6	H	0.138
7	H	0.138
8	H	0.131
9	H	0.131
10	H	0.100
11	H	0.117
12	H	0.117

	x	y	z	Total
	0.033	0.142	0.000	0.146
CHELPG
AIM
ESP

	x	y	z
x	6.608	-0.478	0.000
y	-0.478	7.383	0.000
z	0.000	0.000	6.864

<r²>	83.823
(<r²>)^1/2	9.155

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)