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	hartrees
Energy at 0K	-155.632181
Energy at 298.15K	-155.640792
HF Energy	-155.220976
Nuclear repulsion energy	122.796329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3108	20.43
2	A'	3161	3038	10.23
3	A'	3144	3022	8.79
4	A'	3074	2955	22.25
5	A'	3015	2898	23.57
6	A'	1579	1518	6.15
7	A'	1551	1491	2.14
8	A'	1480	1423	3.93
9	A'	1418	1362	1.09
10	A'	1249	1201	0.13
11	A'	1181	1135	0.13
12	A'	1121	1077	18.65
13	A'	1001	962	0.08
14	A'	941	904	6.80
15	A'	813	782	0.54
16	A'	750	721	6.87
17	A'	371	357	0.15
18	A"	3218	3093	0.15
19	A"	3138	3016	15.46
20	A"	3077	2957	27.33
21	A"	1572	1511	1.69
22	A"	1533	1473	2.89
23	A"	1226	1178	0.48
24	A"	1202	1155	0.52
25	A"	1151	1107	7.28
26	A"	1134	1089	0.43
27	A"	869	836	0.91
28	A"	828	796	11.70
29	A"	351	338	1.02
30	A"	219	211	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.357	0.421	0.000
C2	-0.907	1.280	0.000
H3	1.294	0.976	0.000
C4	0.357	-0.906	0.770
C5	0.357	-0.906	-0.770
H6	1.270	-1.208	1.278
H7	1.270	-1.208	-1.278
H8	-0.564	-1.188	1.275
H9	-0.564	-1.188	-1.275
H10	-1.801	0.637	0.000
H11	-0.945	1.921	0.893
H12	-0.945	1.921	-0.893

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5285	1.0890	1.5343	1.5343	2.2628	2.2628	2.2503	2.2503	2.1689	2.1784	2.1784
C2	1.5285		2.2223	2.6400	2.6400	3.5444	3.5444	2.7989	2.7989	1.1010	1.1003	1.1003
H3	1.0890	2.2223		2.2389	2.2389	2.5306	2.5306	3.1245	3.1245	3.1136	2.5897	2.5897
C4	1.5343	2.6400	2.2389		1.5410	1.0872	2.2632	1.0879	2.2614	2.7624	3.1152	3.5295
C5	1.5343	2.6400	2.2389	1.5410		2.2632	1.0872	2.2614	1.0879	2.7624	3.5295	3.1152
H6	2.2628	3.5444	2.5306	1.0872	2.2632		2.5567	1.8342	3.1441	3.8035	3.8532	4.4062
H7	2.2628	3.5444	2.5306	2.2632	1.0872	2.5567		3.1441	1.8342	3.8035	4.4062	3.8532
H8	2.2503	2.7989	3.1245	1.0879	2.2614	1.8342	3.1441		2.5506	2.5466	3.1557	3.8098
H9	2.2503	2.7989	3.1245	2.2614	1.0879	3.1441	1.8342	2.5506		2.5466	3.8098	3.1557
H10	2.1689	1.1010	3.1136	2.7624	2.7624	3.8035	3.8035	2.5466	2.5466		1.7832	1.7832
H11	2.1784	1.1003	2.5897	3.1152	3.5295	3.8532	4.4062	3.1557	3.8098	1.7832		1.7864
H12	2.1784	1.1003	2.5897	3.5295	3.1152	4.4062	3.8532	3.8098	3.1557	1.7832	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.075	C1	C2	H11	110.866
C1	C2	H12	110.866	C1	C4	H5	59.856
C1	C4	H6	118.348	C1	C4	H8	117.205
C1	H5	C4	59.856	C1	H5	H7	118.348
C1	H5	H9	117.205	C2	C1	C3	115.173
C2	C1	C4	119.074	C2	C1	H5	119.074
C3	C1	C4	116.148	C3	C1	H5	116.148
C4	C1	H5	60.288	C4	H5	H7	117.849
C4	H5	H9	117.647	H5	C4	H6	117.849
H5	C4	H8	117.647	H6	C4	H8	114.976
H7	H5	H9	114.976	H10	C2	H11	108.205
H10	C2	H12	108.205	H11	C2	H12	108.537

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: QCISD/3-21G*

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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)