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	hartrees
Energy at 0K	-195.455282
Energy at 298.15K	-195.466041
Nuclear repulsion energy	183.349310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3047	8.29
2	A	3108	2998	32.89
3	A	3039	2932	33.87
4	A	1572	1517	3.69
5	A	1535	1482	3.57
6	A	1470	1418	0.33
7	A	1347	1300	1.90
8	A	1084	1046	2.15
9	A	1068	1030	20.87
10	A	923	891	10.28
11	A	665	642	1.82
12	A	351	339	0.01
13	A	3232	3118	0.00
14	A	3088	2980	0.00
15	A	1547	1493	0.00
16	A	1199	1157	0.00
17	A	1095	1056	0.00
18	A	921	889	0.00
19	A	333	322	0.00
20	A	217	209	0.00
21	A	3152	3041	16.51
22	A	3093	2984	55.56
23	A	1566	1511	7.19
24	A	1515	1462	5.34
25	A	1195	1153	10.71
26	A	1100	1062	1.41
27	A	830	801	5.62
28	A	384	371	2.21
29	A	239	231	0.03
30	A	3248	3134	18.63
31	A	3105	2996	16.45
32	A	3034	2928	27.28
33	A	1558	1503	6.04
34	A	1456	1405	10.16
35	A	1330	1283	3.12
36	A	1011	976	0.41
37	A	950	917	0.97
38	A	802	774	0.00
39	A	353	340	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.155
C2	0.767	0.000	-1.163
C3	-0.767	0.000	-1.163
C4	0.000	1.282	0.976
C5	0.000	-1.282	0.976
H6	1.270	0.915	-1.454
H7	1.270	-0.915	-1.454
H8	-1.270	-0.915	-1.454
H9	-1.270	0.915	-1.454
H10	-0.889	1.328	1.617
H11	-0.889	-1.328	1.617
H12	0.889	-1.328	1.617
H13	0.889	1.328	1.617
H14	0.000	2.165	0.327
H15	0.000	-2.165	0.327

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5248	1.5248	1.5221	1.5221	2.2453	2.2453	2.2453	2.2453	2.1657	2.1657	2.1657	2.1657	2.1716	2.1716
C2	1.5248		1.5332	2.6085	2.6085	1.0842	1.0842	2.2520	2.2520	3.4974	3.4974	3.0831	3.0831	2.7374	2.7374
C3	1.5248	1.5332		2.6085	2.6085	2.2520	2.2520	1.0842	1.0842	3.0831	3.0831	3.4974	3.4974	2.7374	2.7374
C4	1.5221	2.6085	2.6085		2.5640	2.7665	3.5135	3.5135	2.7665	1.0973	2.8305	2.8305	1.0973	1.0957	3.5074
C5	1.5221	2.6085	2.6085	2.5640		3.5135	2.7665	2.7665	3.5135	2.8305	1.0973	1.0973	2.8305	3.5074	1.0957
H6	2.2453	1.0842	2.2520	2.7665	3.5135		1.8295	3.1310	2.5409	3.7772	4.3732	3.8219	3.1224	2.5197	3.7776
H7	2.2453	1.0842	2.2520	3.5135	2.7665	1.8295		2.5409	3.1310	4.3732	3.7772	3.1224	3.8219	3.7776	2.5197
H8	2.2453	2.2520	1.0842	3.5135	2.7665	3.1310	2.5409		1.8295	3.8219	3.1224	3.7772	4.3732	3.7776	2.5197
H9	2.2453	2.2520	1.0842	2.7665	3.5135	2.5409	3.1310	1.8295		3.1224	3.8219	4.3732	3.7772	2.5197	3.7776
H10	2.1657	3.4974	3.0831	1.0973	2.8305	3.7772	4.3732	3.8219	3.1224		2.6551	3.1956	1.7782	1.7767	3.8279
H11	2.1657	3.4974	3.0831	2.8305	1.0973	4.3732	3.7772	3.1224	3.8219	2.6551		1.7782	3.1956	3.8279	1.7767
H12	2.1657	3.0831	3.4974	2.8305	1.0973	3.8219	3.1224	3.7772	4.3732	3.1956	1.7782		2.6551	3.8279	1.7767
H13	2.1657	3.0831	3.4974	1.0973	2.8305	3.1224	3.8219	4.3732	3.7772	1.7782	3.1956	2.6551		1.7767	3.8279
H14	2.1716	2.7374	2.7374	1.0957	3.5074	2.5197	3.7776	3.7776	2.5197	1.7767	3.8279	3.8279	1.7767		4.3297
H15	2.1716	2.7374	2.7374	3.5074	1.0957	3.7776	2.5197	2.5197	3.7776	3.8279	1.7767	1.7767	3.8279	4.3297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.817	C1	C2	H6	117.773
C1	C2	H7	117.773	C1	C3	C2	59.817
C1	C3	H8	117.773	C1	C3	H9	117.773
C1	C4	H10	110.493	C1	C4	H13	110.493
C1	C4	H14	111.064	C1	C5	H11	110.493
C1	C5	H12	110.493	C1	C5	H15	111.064
C2	C1	C3	60.366	C2	C1	C4	117.773
C2	C1	C5	117.773	C2	C3	H8	117.692
C2	C3	H9	117.692	C3	C1	C4	117.773
C3	C1	C5	117.773	C3	C2	H6	117.692
C3	C2	H7	117.692	C4	C1	C5	114.762
H6	C2	H7	115.063	H8	C3	H9	115.063
H10	C4	H13	108.244	H10	C4	H14	108.226
H11	C5	H12	108.244	H11	C5	H15	108.226
H12	C5	H15	108.226	H13	C4	H14	108.226

All results from a given calculation for C₅H₁₀ (Cyclopropane, 1,1-dimethyl-)

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	C	-0.113	0.377
2	C	-0.357	-0.366
3	C	-0.357	-0.360
4	C	-0.532	-0.618
5	C	-0.532	-0.618
6	H	0.194	0.145
7	H	0.194	0.145
8	H	0.194	0.144
9	H	0.194	0.144
10	H	0.187	0.162
11	H	0.187	0.162
12	H	0.187	0.163
13	H	0.187	0.163
14	H	0.182	0.178
15	H	0.182	0.178

	x	y	z	Total
	0.000	0.000	0.133	0.133
CHELPG
AIM
ESP	-0.003	0.000	0.129	0.129

<r²>	123.784
(<r²>)^1/2	11.126

All results from a given calculation for C5H10 (Cyclopropane, 1,1-dimethyl-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopropane, 1,1-dimethyl-)