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	hartrees
Energy at 0K	-157.192928
Energy at 298.15K	-157.201523
HF Energy	-157.192928
Nuclear repulsion energy	124.194156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3118	25.28
2	A'	3172	3040	19.38
3	A'	3158	3026	12.94
4	A'	3126	2996	19.53
5	A'	3046	2919	37.02
6	A'	1516	1453	2.23
7	A'	1481	1419	8.84
8	A'	1423	1364	3.30
9	A'	1380	1323	1.98
10	A'	1242	1190	0.03
11	A'	1212	1161	0.04
12	A'	1051	1007	2.32
13	A'	1008	966	14.05
14	A'	938	899	2.47
15	A'	804	771	7.37
16	A'	773	741	0.97
17	A'	366	351	0.18
18	A"	3239	3104	0.27
19	A"	3152	3020	25.49
20	A"	3123	2992	29.06
21	A"	1469	1408	1.52
22	A"	1456	1396	4.28
23	A"	1186	1137	0.63
24	A"	1130	1083	0.05
25	A"	1101	1055	4.39
26	A"	1054	1010	1.07
27	A"	888	851	8.90
28	A"	811	778	4.22
29	A"	344	330	0.61
30	A"	224	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.402	0.000
C2	-0.878	1.282	0.000
H3	1.293	0.942	0.000
C4	0.345	-0.899	0.754
C5	0.345	-0.899	-0.754
H6	1.255	-1.204	1.267
H7	1.255	-1.204	-1.267
H8	-0.574	-1.189	1.261
H9	-0.574	-1.189	-1.261
H10	-1.794	0.676	0.000
H11	-0.905	1.928	0.888
H12	-0.905	1.928	-0.888

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5062	1.0909	1.5044	1.5044	2.2395	2.2395	2.2287	2.2287	2.1564	2.1627	2.1627
C2	1.5062		2.1973	2.6118	2.6118	3.5121	3.5121	2.7901	2.7901	1.0982	1.0986	1.0986
H3	1.0909	2.1973		2.2043	2.2043	2.4930	2.4930	3.1014	3.1014	3.0984	2.5672	2.5672
C4	1.5044	2.6118	2.2043		1.5083	1.0882	2.2375	1.0891	2.2340	2.7615	3.0938	3.5002
C5	1.5044	2.6118	2.2043	1.5083		2.2375	1.0882	2.2340	1.0891	2.7615	3.5002	3.0938
H6	2.2395	3.5121	2.4930	1.0882	2.2375		2.5342	1.8295	3.1208	3.7996	3.8233	4.3726
H7	2.2395	3.5121	2.4930	2.2375	1.0882	2.5342		3.1208	1.8295	3.7996	4.3726	3.8233
H8	2.2287	2.7901	3.1014	1.0891	2.2340	1.8295	3.1208		2.5224	2.5602	3.1557	3.7999
H9	2.2287	2.7901	3.1014	2.2340	1.0891	3.1208	1.8295	2.5224		2.5602	3.7999	3.1557
H10	2.1564	1.0982	3.0984	2.7615	2.7615	3.7996	3.7996	2.5602	2.5602		1.7736	1.7736
H11	2.1627	1.0986	2.5672	3.0938	3.5002	3.8233	4.3726	3.1557	3.7999	1.7736		1.7765
H12	2.1627	1.0986	2.5672	3.5002	3.0938	4.3726	3.8233	3.7999	3.1557	1.7736	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.813	C1	C2	H11	111.294
C1	C2	H12	111.294	C1	C4	H5	59.915
C1	C4	H6	118.609	C1	C4	H8	117.589
C1	H5	C4	59.915	C1	H5	H7	118.609
C1	H5	H9	117.589	C2	C1	C3	114.622
C2	C1	C4	120.339	C2	C1	H5	120.339
C3	C1	C4	115.355	C3	C1	H5	115.355
C4	C1	H5	60.170	C4	H5	H7	118.126
C4	H5	H9	117.747	H5	C4	H6	118.126
H5	C4	H8	117.747	H6	C4	H8	114.334
H7	H5	H9	114.334	H10	C2	H11	107.681
H10	C2	H12	107.681	H11	C2	H12	107.911

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	0.621
2	C	0.228
3	H	-0.478
4	C	0.924
5	C	0.924
6	H	-0.474
7	H	-0.474
8	H	-0.468
9	H	-0.468
10	H	-0.209
11	H	-0.063
12	H	-0.063

	x	y	z	Total
	0.041	0.133	0.000	0.139
CHELPG
AIM
ESP

	x	y	z
x	6.852	-0.539	0.000
y	-0.539	7.762	0.000
z	0.000	0.000	7.173

<r²>	83.604
(<r²>)^1/2	9.143

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)