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	hartrees
Energy at 0K	-157.168610
Energy at 298.15K	-157.177094
HF Energy	-157.168610
Nuclear repulsion energy	123.441621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3121	32.60
2	A'	3054	3045	18.46
3	A'	3050	3041	19.21
4	A'	2999	2990	23.29
5	A'	2945	2936	40.07
6	A'	1471	1466	0.97
7	A'	1466	1462	6.92
8	A'	1385	1381	2.51
9	A'	1361	1357	4.14
10	A'	1196	1193	0.00
11	A'	1176	1172	0.02
12	A'	1015	1012	10.48
13	A'	965	962	3.36
14	A'	918	915	3.34
15	A'	775	773	2.24
16	A'	739	736	4.12
17	A'	358	357	0.16
18	A"	3115	3106	0.29
19	A"	3047	3038	31.48
20	A"	2992	2983	34.12
21	A"	1459	1455	1.94
22	A"	1440	1436	1.52
23	A"	1168	1164	0.56
24	A"	1111	1107	0.03
25	A"	1080	1077	3.57
26	A"	1039	1035	1.10
27	A"	827	824	5.44
28	A"	803	800	6.54
29	A"	337	336	0.60
30	A"	218	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.403	0.000
C2	-0.881	1.298	0.000
H3	1.294	0.942	0.000
C4	0.347	-0.909	0.760
C5	0.347	-0.909	-0.760
H6	1.254	-1.214	1.275
H7	1.254	-1.214	-1.275
H8	-0.571	-1.201	1.267
H9	-0.571	-1.201	-1.267
H10	-1.804	0.703	0.000
H11	-0.904	1.946	0.887
H12	-0.904	1.946	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5193	1.0899	1.5165	1.5165	2.2506	2.2506	2.2403	2.2403	2.1711	2.1751	2.1751
C2	1.5193		2.2041	2.6377	2.6377	3.5353	3.5353	2.8186	2.8186	1.0982	1.0988	1.0988
H3	1.0899	2.2041		2.2140	2.2140	2.5051	2.5051	3.1102	3.1102	3.1070	2.5742	2.5742
C4	1.5165	2.6377	2.2140		1.5200	1.0873	2.2489	1.0881	2.2440	2.7928	3.1194	3.5254
C5	1.5165	2.6377	2.2140	1.5200		2.2489	1.0873	2.2440	1.0881	2.7928	3.5254	3.1194
H6	2.2506	3.5353	2.5051	1.0873	2.2489		2.5495	1.8257	3.1295	3.8278	3.8463	4.3954
H7	2.2506	3.5353	2.5051	2.2489	1.0873	2.5495		3.1295	1.8257	3.8278	4.3954	3.8463
H8	2.2403	2.8186	3.1102	1.0881	2.2440	1.8257	3.1295		2.5340	2.5973	3.1863	3.8276
H9	2.2403	2.8186	3.1102	2.2440	1.0881	3.1295	1.8257	2.5340		2.5973	3.8276	3.1863
H10	2.1711	1.0982	3.1070	2.7928	2.7928	3.8278	3.8278	2.5973	2.5973		1.7727	1.7727
H11	2.1751	1.0988	2.5742	3.1194	3.5254	3.8463	4.3954	3.1863	3.8276	1.7727		1.7750
H12	2.1751	1.0988	2.5742	3.5254	3.1194	4.3954	3.8463	3.8276	3.1863	1.7727	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.060	C1	C2	H11	111.347
C1	C2	H12	111.347	C1	C4	H5	59.924
C1	C4	H6	118.686	C1	C4	H8	117.715
C1	H5	C4	59.924	C1	H5	H7	118.686
C1	H5	H9	117.715	C2	C1	C3	114.281
C2	C1	C4	120.653	C2	C1	H5	120.653
C3	C1	C4	115.324	C3	C1	H5	115.324
C4	C1	H5	60.152	C4	H5	H7	118.256
C4	H5	H9	117.770	H5	C4	H6	118.256
H5	C4	H8	117.770	H6	C4	H8	114.115
H7	H5	H9	114.115	H10	C2	H11	107.579
H10	C2	H12	107.579	H11	C2	H12	107.744

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: BLYP/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	-0.008
2	C	-0.275
3	H	0.086
4	C	-0.199
5	C	-0.199
6	H	0.088
7	H	0.088
8	H	0.083
9	H	0.083
10	H	0.079
11	H	0.087
12	H	0.087

	x	y	z	Total
	0.043	0.121	0.000	0.128
CHELPG
AIM
ESP

	x	y	z
x	6.855	-0.560	0.000
y	-0.560	7.640	0.000
z	0.000	0.000	7.016

<r²>	84.903
(<r²>)^1/2	9.214

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)