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	hartrees
Energy at 0K	-156.748063
Energy at 298.15K	-156.756655
HF Energy	-156.110873
Nuclear repulsion energy	123.315539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3134	26.54
2	A'	3171	3059	15.53
3	A'	3155	3043	12.08
4	A'	3110	3000	24.41
5	A'	3034	2927	32.47
6	A'	1525	1471	1.28
7	A'	1497	1444	6.60
8	A'	1433	1382	2.63
9	A'	1391	1341	2.39
10	A'	1236	1192	0.07
11	A'	1214	1171	0.14
12	A'	1052	1015	3.99
13	A'	1005	970	10.41
14	A'	938	905	1.65
15	A'	797	768	6.20
16	A'	769	742	1.43
17	A'	362	349	0.19
18	A"	3236	3121	0.24
19	A"	3147	3035	21.52
20	A"	3111	3001	30.45
21	A"	1485	1433	1.61
22	A"	1467	1415	1.67
23	A"	1193	1151	0.59
24	A"	1142	1101	0.05
25	A"	1108	1069	2.92
26	A"	1067	1029	0.77
27	A"	883	851	9.85
28	A"	814	785	3.71
29	A"	342	330	0.44
30	A"	225	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	0.411	0.000
C2	-0.894	1.281	0.000
H3	1.301	0.958	0.000
C4	0.352	-0.902	0.763
C5	0.352	-0.902	-0.763
H6	1.268	-1.209	1.274
H7	1.268	-1.209	-1.274
H8	-0.574	-1.190	1.269
H9	-0.574	-1.190	-1.269
H10	-1.802	0.652	0.000
H11	-0.930	1.928	0.894
H12	-0.930	1.928	-0.894

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5195	1.0955	1.5181	1.5181	2.2550	2.2550	2.2427	2.2427	2.1677	2.1779	2.1779
C2	1.5195		2.2192	2.6262	2.6262	3.5346	3.5346	2.7955	2.7955	1.1044	1.1042	1.1042
H3	1.0955	2.2192		2.2226	2.2226	2.5134	2.5134	3.1206	3.1206	3.1187	2.5923	2.5923
C4	1.5181	2.6262	2.2226		1.5250	1.0929	2.2538	1.0940	2.2509	2.7635	3.1090	3.5204
C5	1.5181	2.6262	2.2226	1.5250		2.2538	1.0929	2.2509	1.0940	2.7635	3.5204	3.1090
H6	2.2550	3.5346	2.5134	1.0929	2.2538		2.5475	1.8420	3.1396	3.8094	3.8486	4.4009
H7	2.2550	3.5346	2.5134	2.2538	1.0929	2.5475		3.1396	1.8420	3.8094	4.4009	3.8486
H8	2.2427	2.7955	3.1206	1.0940	2.2509	1.8420	3.1396		2.5375	2.5517	3.1599	3.8108
H9	2.2427	2.7955	3.1206	2.2509	1.0940	3.1396	1.8420	2.5375		2.5517	3.8108	3.1599
H10	2.1677	1.1044	3.1187	2.7635	2.7635	3.8094	3.8094	2.5517	2.5517		1.7851	1.7851
H11	2.1779	1.1042	2.5923	3.1090	3.5204	3.8486	4.4009	3.1599	3.8108	1.7851		1.7882
H12	2.1779	1.1042	2.5923	3.5204	3.1090	4.4009	3.8486	3.8108	3.1599	1.7851	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.407	C1	C2	H11	111.226
C1	C2	H12	111.226	C1	C4	H5	59.850
C1	C4	H6	118.553	C1	C4	H8	117.392
C1	H5	C4	59.850	C1	H5	H7	118.553
C1	H5	H9	117.392	C2	C1	C3	115.161
C2	C1	C4	119.662	C2	C1	H5	119.662
C3	C1	C4	115.557	C3	C1	H5	115.557
C4	C1	H5	60.300	C4	H5	H7	117.893
C4	H5	H9	117.565	H5	C4	H6	117.893
H5	C4	H8	117.565	H6	C4	H8	114.763
H7	H5	H9	114.763	H10	C2	H11	107.851
H10	C2	H12	107.851	H11	C2	H12	108.143

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: CCD/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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All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)