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	hartrees
Energy at 0K	-34.252205
Energy at 298.15K	-34.262829
Nuclear repulsion energy	102.600741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3092	48.11
2	A	3174	3077	0.00
3	A	3100	3005	22.00
4	A	3094	2999	43.11
5	A	3075	2981	54.59
6	A	3073	2979	27.17
7	A	3058	2964	98.49
8	A	3054	2960	0.01
9	A	3001	2909	58.08
10	A	2995	2904	44.76
11	A	1521	1475	0.31
12	A	1510	1464	6.59
13	A	1508	1462	5.38
14	A	1503	1457	4.69
15	A	1491	1446	0.00
16	A	1469	1424	2.46
17	A	1428	1384	0.16
18	A	1417	1373	5.31
19	A	1338	1297	1.94
20	A	1306	1266	1.56
21	A	1176	1140	0.00
22	A	1143	1108	3.18
23	A	1069	1036	0.11
24	A	1056	1024	0.00
25	A	1050	1018	1.27
26	A	1023	992	9.25
27	A	963	933	0.25
28	A	939	910	0.28
29	A	928	899	12.44
30	A	889	862	0.00
31	A	836	810	8.37
32	A	779	755	0.07
33	A	669	649	1.88
34	A	383	372	1.08
35	A	346	336	0.88
36	A	342	331	0.07
37	A	324	314	0.00
38	A	232	225	0.01
39	A	205	199	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.137	-0.000	-0.000
C2	-1.180	-0.001	0.766
C3	-1.180	-0.000	-0.766
C4	0.966	-1.286	-0.000
C5	0.965	1.287	0.000
H6	-1.482	-0.916	1.274
H7	-1.482	0.914	1.275
H8	-1.482	0.915	-1.274
H9	-1.482	-0.915	-1.275
H10	1.613	-1.338	-0.888
H11	1.611	1.340	-0.888
H12	1.612	-1.339	0.888
H13	0.326	-2.178	-0.001
H14	0.324	2.178	0.001
H15	1.612	1.339	0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5236	1.5235	1.5298	1.5298	2.2545	2.2546	2.2545	2.2546	2.1809	2.1809	2.1808	2.1864	2.1865	2.1809
C2	1.5236		1.5311	2.6158	2.6157	1.0896	1.0896	2.2560	2.2560	3.5105	3.5101	3.0984	2.7563	2.7557	3.0992
C3	1.5235	1.5311		2.6159	2.6156	2.2559	2.2560	1.0896	1.0896	3.0994	3.0984	3.5102	2.7559	2.7560	3.5103
C4	1.5298	2.6158	2.6159		2.5730	2.7838	3.5296	3.5297	2.7841	1.0999	2.8464	1.0999	1.0979	3.5236	2.8458
C5	1.5298	2.6157	2.6156	2.5730		3.5296	2.7839	2.7835	3.5296	2.8458	1.0999	2.8465	3.5236	1.0979	1.0999
H6	2.2545	1.0896	2.2559	2.7838	3.5296		1.8299	3.1375	2.5486	3.7986	4.3964	3.1461	2.5468	3.8020	3.8478
H7	2.2546	1.0896	2.2560	3.5296	2.7839	1.8299		2.5487	3.1376	4.3965	3.7983	3.8469	3.8025	2.5461	3.1472
H8	2.2545	2.2560	1.0896	3.5297	2.7835	3.1375	2.5487		1.8299	3.8478	3.1459	4.3963	3.8021	2.5464	3.7983
H9	2.2546	2.2560	1.0896	2.7841	3.5296	2.5486	3.1376	1.8299		3.1476	3.8470	3.7985	2.5464	3.8023	4.3965
H10	2.1809	3.5105	3.0994	1.0999	2.8458	3.7986	4.3965	3.8478	3.1476		2.6779	1.7760	1.7749	3.8493	3.2123
H11	2.1809	3.5101	3.0984	2.8464	1.0999	4.3964	3.7983	3.1459	3.8470	2.6779		3.2144	3.8494	1.7749	1.7760
H12	2.1808	3.0984	3.5102	1.0999	2.8465	3.1461	3.8469	4.3963	3.7985	1.7760	3.2144		1.7749	3.8494	2.6780
H13	2.1864	2.7563	2.7559	1.0979	3.5236	2.5468	3.8025	3.8021	2.5464	1.7749	3.8494	1.7749		4.3568	3.8494
H14	2.1865	2.7557	2.7560	3.5236	1.0979	3.8020	2.5461	2.5464	3.8023	3.8493	1.7749	3.8494	4.3568		1.7749
H15	2.1809	3.0992	3.5103	2.8458	1.0999	3.8478	3.1472	3.7983	4.3965	3.2123	1.7760	2.6780	3.8494	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.836	C1	C2	H6	118.308
C1	C2	H7	118.317	C1	C3	C2	59.837
C1	C3	H8	118.306	C1	C3	H9	118.318
C1	C4	H10	111.002	C1	C4	H13	111.568
C1	C4	H14	22.287	C1	C5	H11	110.999
C1	C5	H12	49.235	C1	C5	H15	111.002
C2	C1	C3	60.327	C2	C1	C4	117.894
C2	C1	C5	117.890	C2	C3	H8	117.836
C2	C3	H9	117.839	C3	C1	C4	117.902
C3	C1	C5	117.883	C3	C2	H6	117.831
C3	C2	H7	117.843	C4	C1	C5	114.487
H6	C2	H7	114.220	H8	C3	H9	114.220
H10	C4	H13	107.713	H10	C4	H14	98.843
H11	C5	H12	99.379	H11	C5	H15	107.668
H12	C5	H15	70.013	H13	C4	H14	133.855

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

using model chemistry: B3LYP/CEP-121G*

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
1	C	0.433
2	C	-0.460
3	C	-0.460
4	C	-0.570
5	C	-0.570
6	H	0.168
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.159
11	H	0.159
12	H	0.159
13	H	0.160
14	H	0.160
15	H	0.159

	x	y	z
x	9.193	-0.004	-0.005
y	-0.004	8.590	0.003
z	-0.005	0.003	8.294

<r²>	106.651
(<r²>)^1/2	10.327

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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