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	hartrees
Energy at 0K	-157.132598
Energy at 298.15K	-157.141178
HF Energy	-157.132598
Nuclear repulsion energy	124.595463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3118	24.06
2	A'	3180	3042	19.08
3	A'	3168	3030	13.47
4	A'	3134	2998	21.26
5	A'	3056	2924	39.62
6	A'	1529	1463	1.62
7	A'	1503	1438	10.64
8	A'	1435	1373	4.21
9	A'	1395	1335	2.18
10	A'	1249	1194	0.04
11	A'	1215	1162	0.04
12	A'	1064	1018	4.83
13	A'	1017	973	17.03
14	A'	943	902	2.62
15	A'	810	775	8.29
16	A'	779	745	1.03
17	A'	356	340	0.25
18	A"	3246	3105	0.22
19	A"	3163	3025	26.04
20	A"	3133	2997	29.64
21	A"	1494	1430	2.65
22	A"	1469	1405	3.15
23	A"	1197	1145	0.76
24	A"	1142	1092	0.11
25	A"	1109	1061	4.97
26	A"	1072	1025	1.82
27	A"	899	860	9.57
28	A"	819	784	5.26
29	A"	342	327	0.74
30	A"	225	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.403	0.000
C2	-0.880	1.275	0.000
H3	1.289	0.943	0.000
C4	0.347	-0.895	0.751
C5	0.347	-0.895	-0.751
H6	1.251	-1.200	1.264
H7	1.251	-1.200	-1.264
H8	-0.569	-1.182	1.256
H9	-0.569	-1.182	-1.256
H10	-1.787	0.665	0.000
H11	-0.914	1.917	0.884
H12	-0.914	1.917	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5049	1.0861	1.4999	1.4999	2.2331	2.2331	2.2200	2.2200	2.1499	2.1593	2.1593
C2	1.5049		2.1942	2.6035	2.6035	3.5022	3.5022	2.7765	2.7765	1.0935	1.0934	1.0934
H3	1.0861	2.1942		2.1980	2.1980	2.4885	2.4885	3.0896	3.0896	3.0889	2.5657	2.5657
C4	1.4999	2.6035	2.1980		1.5029	1.0835	2.2303	1.0845	2.2254	2.7479	3.0845	3.4889
C5	1.4999	2.6035	2.1980	1.5029		2.2303	1.0835	2.2254	1.0845	2.7479	3.4889	3.0845
H6	2.2331	3.5022	2.4885	1.0835	2.2303		2.5287	1.8205	3.1093	3.7825	3.8141	4.3611
H7	2.2331	3.5022	2.4885	2.2303	1.0835	2.5287		3.1093	1.8205	3.7825	4.3611	3.8141
H8	2.2200	2.7765	3.0896	1.0845	2.2254	1.8205	3.1093		2.5125	2.5436	3.1398	3.7818
H9	2.2200	2.7765	3.0896	2.2254	1.0845	3.1093	1.8205	2.5125		2.5436	3.7818	3.1398
H10	2.1499	1.0935	3.0889	2.7479	2.7479	3.7825	3.7825	2.5436	2.5436		1.7646	1.7646
H11	2.1593	1.0934	2.5657	3.0845	3.4889	3.8141	4.3611	3.1398	3.7818	1.7646		1.7686
H12	2.1593	1.0934	2.5657	3.4889	3.0845	4.3611	3.8141	3.7818	3.1398	1.7646	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.666	C1	C2	H11	111.433
C1	C2	H12	111.433	C1	C4	H5	59.934
C1	C4	H6	118.743	C1	C4	H8	117.503
C1	H5	C4	59.934	C1	H5	H7	118.743
C1	H5	H9	117.503	C2	C1	C3	114.784
C2	C1	C4	120.097	C2	C1	H5	120.097
C3	C1	C4	115.478	C3	C1	H5	115.478
C4	C1	H5	60.132	C4	H5	H7	118.253
C4	H5	H9	117.740	H5	C4	H6	118.253
H5	C4	H8	117.740	H6	C4	H8	114.225
H7	H5	H9	114.225	H10	C2	H11	107.587
H10	C2	H12	107.587	H11	C2	H12	107.958

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B1B95/6-31+G**

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	0.093
2	C	-0.620
3	H	0.156
4	C	-0.360
5	C	-0.360
6	H	0.159
7	H	0.159
8	H	0.156
9	H	0.156
10	H	0.145
11	H	0.159
12	H	0.159

	x	y	z	Total
	0.039	0.133	0.000	0.139
CHELPG
AIM
ESP

	x	y	z
x	6.340	-0.465	0.000
y	-0.465	7.172	0.000
z	0.000	0.000	6.682

<r²>	83.147
(<r²>)^1/2	9.118

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)