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	hartrees
Energy at 0K	-594.765472
Energy at 298.15K	-594.776963
Nuclear repulsion energy	300.347602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3004	65.24
2	A	3100	2992	19.17
3	A	3095	2987	6.66
4	A	3082	2975	22.92
5	A	3062	2955	38.16
6	A	3053	2946	30.51
7	A	3046	2939	21.10
8	A	3043	2937	11.33
9	A	3038	2932	8.43
10	A	2672	2579	7.53
11	A	1518	1465	0.30
12	A	1497	1445	3.16
13	A	1494	1442	1.45
14	A	1486	1434	0.42
15	A	1357	1310	1.38
16	A	1348	1301	0.88
17	A	1335	1288	0.49
18	A	1323	1277	2.66
19	A	1299	1253	0.37
20	A	1275	1230	17.23
21	A	1264	1220	1.69
22	A	1224	1181	7.08
23	A	1201	1159	0.50
24	A	1167	1126	5.47
25	A	1108	1069	0.47
26	A	1049	1012	1.36
27	A	992	957	0.21
28	A	976	942	0.33
29	A	955	922	1.67
30	A	930	897	1.53
31	A	891	860	1.13
32	A	869	838	4.03
33	A	823	794	3.71
34	A	803	775	2.87
35	A	746	720	2.14
36	A	623	602	0.54
37	A	458	442	0.25
38	A	362	349	1.29
39	A	248	239	3.16
40	A	197	190	15.76
41	A	162	156	0.68
42	A	39	38	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.593	1.234	-0.687
H2	-2.242	1.112	1.029
C3	-1.914	0.780	0.039
H4	-2.450	-1.140	-0.915
H5	-2.424	-1.203	0.837
C6	-1.916	-0.776	-0.033
H7	-0.126	-1.441	-1.102
H8	-0.216	-2.091	0.533
C9	-0.426	-1.208	-0.074
H10	-0.196	2.164	0.247
H11	-0.230	1.261	-1.271
C12	-0.448	1.198	-0.199
H13	0.312	0.086	1.498
C14	0.348	0.033	0.404
H15	2.513	1.087	0.456
S16	2.112	-0.077	-0.091

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7557	1.0931	2.3899	2.8790	2.2202	3.6632	4.2661	3.3220	2.7353	2.4344	2.2003	3.8122	3.3592	5.2350	4.9209
H2	1.7557		1.0950	2.9826	2.3300	2.1912	3.9420	3.8227	3.1458	2.4296	3.0591	2.1753	2.7922	2.8742	4.7898	4.6502
C3	1.0931	1.0950		2.2100	2.1973	1.5581	3.0710	3.3720	2.4851	2.2156	2.1863	1.5421	2.7504	2.4095	4.4571	4.1178
H4	2.3899	2.9826	2.2100		1.7529	1.0931	2.3507	2.8270	2.1927	4.1652	3.2895	3.1600	3.8672	3.3086	5.6101	4.7563
H5	2.8790	2.3300	2.1973	1.7529		1.0936	3.0161	2.3996	2.1960	4.0801	3.9147	3.2768	3.0963	3.0658	5.4558	4.7649
C6	2.2202	2.1912	1.5581	1.0931	1.0936		2.1886	2.2226	1.5519	3.4183	2.9200	2.4657	2.8379	2.4442	4.8303	4.0890
H7	3.6632	3.9420	3.0710	2.3507	3.0161	2.1886		1.7620	1.0962	3.8504	2.7097	2.8079	3.0472	2.1611	3.9732	2.8098
H8	4.2661	3.8227	3.3720	2.8270	2.3996	2.2226	1.7620		1.0926	4.2653	3.8068	3.3773	2.4396	2.2021	4.1899	3.1411
C9	3.3220	3.1458	2.4851	2.1927	2.1960	1.5519	1.0962	1.0926		3.3948	2.7503	2.4084	2.1655	1.5388	3.7662	2.7785
H10	2.7353	2.4296	2.2156	4.1652	4.0801	3.4183	3.8504	4.2653	3.3948		1.7662	1.0938	2.4782	2.2049	2.9235	3.2350
H11	2.4344	3.0591	2.1863	3.2895	3.9147	2.9200	2.7097	3.8068	2.7503	1.7662		1.0958	3.0557	2.1557	3.2461	2.9442
C12	2.2003	2.1753	1.5421	3.1600	3.2768	2.4657	2.8079	3.3773	2.4084	1.0938	1.0958		2.1658	1.5339	3.0350	2.8620
H13	3.8122	2.7922	2.7504	3.8672	3.0963	2.8379	3.0472	2.4396	2.1655	2.4782	3.0557	2.1658		1.0950	2.6326	2.4058
C14	3.3592	2.8742	2.4095	3.3086	3.0658	2.4442	2.1611	2.2021	1.5388	2.2049	2.1557	1.5339	1.0950		2.4085	1.8356
H15	5.2350	4.7898	4.4571	5.6101	5.4558	4.8303	3.9732	4.1899	3.7662	2.9235	3.2461	3.0350	2.6326	2.4085		1.3468
S16	4.9209	4.6502	4.1178	4.7563	4.7649	4.0890	2.8098	3.1411	2.7785	3.2350	2.9442	2.8620	2.4058	1.8356	1.3468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.719	H1	C3	C6	112.562
H1	C3	C12	112.096	H2	C3	C6	110.134
H2	C3	C12	109.995	C3	C6	H4	111.740
C3	C6	H5	110.702	C3	C6	C9	106.082
C3	C12	H10	113.296	C3	C12	H11	110.817
C3	C12	C14	103.131	H4	C6	H5	106.566
H4	C6	C9	110.797	H5	C6	C9	111.028
C6	C3	C12	105.371	C6	C9	H7	110.284
C6	C9	H8	113.236	C6	C9	C14	104.520
H7	C9	H8	107.218	H7	C9	C14	109.039
H8	C9	C14	112.513	C9	C14	C12	103.222
C9	C14	H13	109.453	C9	C14	S16	110.545
H10	C12	H11	107.536	H10	C12	C14	113.024
H11	C12	C14	108.988	C12	C14	H13	109.821
C12	C14	S16	116.003	H13	C14	S16	107.661
C14	S16	H15	97.180

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/6-31G(2df,p)

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	H	0.102
2	H	0.101
3	C	-0.207
4	H	0.105
5	H	0.103
6	C	-0.207
7	H	0.116
8	H	0.109
9	C	-0.205
10	H	0.095
11	H	0.114
12	C	-0.200
13	H	0.106
14	C	0.016
15	H	0.149
16	S	-0.296

	x	y	z	Total
	-1.605	0.722	0.645	1.874
CHELPG
AIM
ESP

	x	y	z
x	12.472	0.156	-0.046
y	0.156	9.798	0.124
z	-0.046	0.124	8.621

<r²>	231.637
(<r²>)^1/2	15.220

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)