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	hartrees
Energy at 0K	-157.268841
Energy at 298.15K	-157.277431
HF Energy	-157.268841
Nuclear repulsion energy	124.243416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3093	27.59
2	A'	3132	3018	19.14
3	A'	3125	3011	14.36
4	A'	3080	2967	22.11
5	A'	3019	2909	36.35
6	A'	1515	1460	1.13
7	A'	1504	1449	9.32
8	A'	1427	1375	3.83
9	A'	1400	1348	2.00
10	A'	1234	1189	0.00
11	A'	1211	1167	0.01
12	A'	1051	1013	10.75
13	A'	997	960	6.96
14	A'	945	910	3.90
15	A'	799	770	3.34
16	A'	768	740	5.28
17	A'	368	355	0.20
18	A"	3195	3078	0.29
19	A"	3121	3007	27.32
20	A"	3076	2963	32.41
21	A"	1495	1440	2.31
22	A"	1475	1421	3.12
23	A"	1201	1157	0.77
24	A"	1147	1105	0.10
25	A"	1111	1070	4.40
26	A"	1075	1035	1.64
27	A"	864	832	8.27
28	A"	827	797	6.38
29	A"	344	331	0.73
30	A"	222	214	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		1.5102	1.0853	1.5052	1.5052	2.2364	2.2364	2.2257	2.2257	2.1580	2.1626	2.1626
C2	1.5102		2.1941	2.6174	2.6174	3.5125	3.5125	2.7950	2.7950	1.0931	1.0935	1.0935
H3	1.0853	2.1941		2.2011	2.2011	2.4906	2.4906	3.0931	3.0931	3.0917	2.5624	2.5624
C4	1.5052	2.6174	2.2011		1.5092	1.0826	2.2350	1.0835	2.2303	2.7693	3.0966	3.5009
C5	1.5052	2.6174	2.2011	1.5092		2.2350	1.0826	2.2303	1.0835	2.7693	3.5009	3.0966
H6	2.2364	3.5125	2.4906	1.0826	2.2350		2.5332	1.8185	3.1122	3.8009	3.8220	4.3687
H7	2.2364	3.5125	2.4906	2.2350	1.0826	2.5332		3.1122	1.8185	3.8009	4.3687	3.8220
H8	2.2257	2.7950	3.0931	1.0835	2.2303	1.8185	3.1122		2.5182	2.5713	3.1598	3.7994
H9	2.2257	2.7950	3.0931	2.2303	1.0835	3.1122	1.8185	2.5182		2.5713	3.7994	3.1598
H10	2.1580	1.0931	3.0917	2.7693	2.7693	3.8009	3.8009	2.5713	2.5713		1.7646	1.7646
H11	2.1626	1.0935	2.5624	3.0966	3.5009	3.8220	4.3687	3.1598	3.7994	1.7646		1.7676
H12	2.1626	1.0935	2.5624	3.5009	3.0966	4.3687	3.8220	3.7994	3.1598	1.7646	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.963	C1	C2	H11	111.314
C1	C2	H12	111.314	C1	C4	H5	59.911
C1	C4	H6	118.680	C1	C4	H8	117.662
C1	H5	C4	59.911	C1	H5	H7	118.680
C1	H5	H9	117.662	C2	C1	C3	114.423
C2	C1	C4	120.456	C2	C1	H5	120.456
C3	C1	C4	115.398	C3	C1	H5	115.398
C4	C1	H5	60.178	C4	H5	H7	118.224
C4	H5	H9	117.750	H5	C4	H6	118.224
H5	C4	H8	117.750	H6	C4	H8	114.187
H7	H5	H9	114.187	H10	C2	H11	107.612
H10	C2	H12	107.612	H11	C2	H12	107.849

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYPultrafine/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	-0.077
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	-0.477	0.000
y	-0.477	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: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)