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	hartrees
Energy at 0K	-26.569057
Energy at 298.15K	-26.577800
HF Energy	-26.569057
Nuclear repulsion energy	69.880292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3057	78.45
2	A'	3330	2990	30.05
3	A'	3314	2976	40.21
4	A'	3274	2940	44.49
5	A'	3209	2882	61.99
6	A'	1662	1493	0.89
7	A'	1620	1455	6.71
8	A'	1566	1406	1.53
9	A'	1499	1346	4.89
10	A'	1326	1190	0.09
11	A'	1290	1159	0.18
12	A'	1155	1037	1.98
13	A'	1058	950	13.61
14	A'	1002	900	3.18
15	A'	837	751	8.31
16	A'	813	730	4.27
17	A'	380	341	0.23
18	A"	3387	3041	0.01
19	A"	3305	2968	52.63
20	A"	3268	2934	69.05
21	A"	1616	1451	1.44
22	A"	1584	1423	0.48
23	A"	1277	1147	0.24
24	A"	1247	1119	0.60
25	A"	1195	1073	5.40
26	A"	1170	1051	0.48
27	A"	936	840	16.41
28	A"	867	778	7.29
29	A"	354	318	0.47
30	A"	227	204	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.354	0.409	0.000
C2	-0.899	1.279	0.000
H3	1.287	0.959	0.000
C4	0.354	-0.900	0.762
C5	0.354	-0.900	-0.762
H6	1.262	-1.206	1.266
H7	1.262	-1.206	-1.266
H8	-0.559	-1.190	1.268
H9	-0.559	-1.190	-1.268
H10	-1.803	0.667	0.000
H11	-0.930	1.921	0.884
H12	-0.930	1.921	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5250	1.0832	1.5151	1.5151	2.2438	2.2438	2.2358	2.2358	2.1724	2.1710	2.1710
C2	1.5250		2.2095	2.6267	2.6267	3.5276	3.5276	2.7966	2.7966	1.0921	1.0930	1.0930
H3	1.0832	2.2095		2.2155	2.2155	2.5075	2.5075	3.1038	3.1038	3.1043	2.5733	2.5733
C4	1.5151	2.6267	2.2155		1.5235	1.0825	2.2425	1.0828	2.2441	2.7729	3.1017	3.5093
C5	1.5151	2.6267	2.2155	1.5235		2.2425	1.0825	2.2441	1.0828	2.7729	3.5093	3.1017
H6	2.2438	3.5276	2.5075	1.0825	2.2425		2.5317	1.8204	3.1199	3.8082	3.8368	4.3817
H7	2.2438	3.5276	2.5075	2.2425	1.0825	2.5317		3.1199	1.8204	3.8082	4.3817	3.8368
H8	2.2358	2.7966	3.1038	1.0828	2.2441	1.8204	3.1199		2.5359	2.5702	3.1564	3.8011
H9	2.2358	2.7966	3.1038	2.2441	1.0828	3.1199	1.8204	2.5359		2.5702	3.8011	3.1564
H10	2.1724	1.0921	3.1043	2.7729	2.7729	3.8082	3.8082	2.5702	2.5702		1.7657	1.7657
H11	2.1710	1.0930	2.5733	3.1017	3.5093	3.8368	4.3817	3.1564	3.8011	1.7657		1.7688
H12	2.1710	1.0930	2.5733	3.5093	3.1017	4.3817	3.8368	3.8011	3.1564	1.7657	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.129	C1	C2	H11	110.968
C1	C2	H12	110.968	C1	C4	H5	59.818
C1	C4	H6	118.541	C1	C4	H8	117.802
C1	H5	C4	59.818	C1	H5	H7	118.541
C1	H5	H9	117.802	C2	C1	C3	114.742
C2	C1	C4	119.538	C2	C1	H5	119.538
C3	C1	C4	116.012	C3	C1	H5	116.012
C4	C1	H5	60.364	C4	H5	H7	117.756
C4	H5	H9	117.873	H5	C4	H6	117.756
H5	C4	H8	117.873	H6	C4	H8	114.428
H7	H5	H9	114.428	H10	C2	H11	107.807
H10	C2	H12	107.807	H11	C2	H12	108.018

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HF/CEP-31G*

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	-0.035
2	C	-0.362
3	H	0.182
4	C	-0.365
5	C	-0.365
6	H	0.154
7	H	0.154
8	H	0.146
9	H	0.146
10	H	0.115
11	H	0.115
12	H	0.115

	x	y	z	Total
	0.016	0.174	0.000	0.175
CHELPG
AIM
ESP

	x	y	z
x	5.410	-0.385	0.000
y	-0.385	6.276	0.000
z	0.000	0.000	5.981

<r²>	72.566
(<r²>)^1/2	8.519

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)