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	hartrees
Energy at 0K	-593.502606
Energy at 298.15K	-593.514284
HF Energy	-592.671771
Nuclear repulsion energy	301.358064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	2985	61.78
2	A	3169	2974	13.61
3	A	3164	2969	5.31
4	A	3153	2959	17.05
5	A	3126	2934	26.19
6	A	3122	2930	28.56
7	A	3114	2923	24.57
8	A	3111	2920	9.40
9	A	3106	2915	11.37
10	A	2746	2578	21.24
11	A	1586	1489	0.67
12	A	1563	1467	6.24
13	A	1561	1465	3.11
14	A	1549	1454	0.44
15	A	1416	1329	9.11
16	A	1404	1317	0.25
17	A	1384	1299	0.60
18	A	1376	1291	1.73
19	A	1338	1256	5.92
20	A	1331	1250	9.38
21	A	1300	1220	1.62
22	A	1280	1201	4.37
23	A	1243	1167	0.63
24	A	1219	1145	4.07
25	A	1165	1094	0.94
26	A	1100	1033	0.76
27	A	1026	963	0.39
28	A	1013	951	0.48
29	A	995	934	2.02
30	A	975	916	0.47
31	A	926	869	1.70
32	A	910	854	5.57
33	A	856	804	4.40
34	A	845	793	0.91
35	A	774	726	1.38
36	A	639	600	0.50
37	A	479	450	0.42
38	A	383	360	1.08
39	A	258	242	4.25
40	A	202	189	19.97
41	A	171	160	0.68
42	A	42	39	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.572	1.220	-0.718
H2	-2.245	1.140	1.007
C3	-1.905	0.783	0.030
H4	-2.489	-1.159	-0.849
H5	-2.369	-1.175	0.903
C6	-1.910	-0.772	-0.005
H7	-0.154	-1.389	-1.149
H8	-0.204	-2.108	0.465
C9	-0.428	-1.201	-0.104
H10	-0.184	2.156	0.253
H11	-0.213	1.255	-1.270
C12	-0.438	1.191	-0.199
H13	0.289	0.061	1.492
C14	0.348	0.022	0.399
H15	2.474	1.100	0.453
S16	2.104	-0.077	-0.082

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7583	1.0939	2.3842	2.8996	2.2171	3.5833	4.2525	3.2914	2.7432	2.4227	2.1968	3.7967	3.3478	5.1818	4.8946
H2	1.7583		1.0953	2.9657	2.3215	2.1900	3.9267	3.8746	3.1646	2.4185	3.0536	2.1730	2.7964	2.8881	4.7514	4.6459
C3	1.0939	1.0953		2.2101	2.1936	1.5553	3.0281	3.3819	2.4760	2.2130	2.1844	1.5395	2.7331	2.4055	4.4104	4.1015
H4	2.3842	2.9657	2.2101		1.7564	1.0939	2.3652	2.8015	2.1915	4.1856	3.3441	3.1866	3.8320	3.3164	5.6064	4.7808
H5	2.8996	2.3215	2.1936	1.7564		1.0945	3.0269	2.3982	2.1863	4.0369	3.9082	3.2472	2.9898	3.0115	5.3700	4.7103
C6	2.2171	2.1900	1.5553	1.0939	1.0945		2.1847	2.2176	1.5458	3.4093	2.9306	2.4620	2.7878	2.4276	4.7895	4.0751
H7	3.5833	3.9267	3.0281	2.3652	3.0269	2.1847		1.7669	1.0967	3.8121	2.6474	2.7643	3.0448	2.1536	3.9584	2.8210
H8	4.2525	3.8746	3.3819	2.8015	2.3982	2.2176	1.7669		1.0937	4.2690	3.7837	3.3734	2.4495	2.2012	4.1787	3.1222
C9	3.2914	3.1646	2.4760	2.1915	2.1863	1.5458	1.0967	1.0937		3.3845	2.7270	2.3941	2.1568	1.5332	3.7456	2.7709
H10	2.7432	2.4185	2.2130	4.1856	4.0369	3.4093	3.8121	4.2690	3.3845		1.7694	1.0950	2.4797	2.2036	2.8666	3.2146
H11	2.4227	3.0536	2.1844	3.3441	3.9082	2.9306	2.6474	3.7837	2.7270	1.7694		1.0961	3.0505	2.1489	3.1960	2.9252
C12	2.1968	2.1730	1.5395	3.1866	3.2472	2.4620	2.7643	3.3734	2.3941	1.0950	1.0961		2.1599	1.5300	2.9855	2.8436
H13	3.7967	2.7964	2.7331	3.8320	2.9898	2.7878	3.0448	2.4495	2.1568	2.4797	3.0505	2.1599		1.0955	2.6335	2.4068
C14	3.3478	2.8881	2.4055	3.3164	3.0115	2.4276	2.1536	2.2012	1.5332	2.2036	2.1489	1.5300	1.0955		2.3847	1.8240
H15	5.1818	4.7514	4.4104	5.6064	5.3700	4.7895	3.9584	4.1787	3.7456	2.8666	3.1960	2.9855	2.6335	2.3847		1.3453
S16	4.8946	4.6459	4.1015	4.7808	4.7103	4.0751	2.8210	3.1222	2.7709	3.2146	2.9252	2.8436	2.4068	1.8240	1.3453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.866	H1	C3	C6	112.457
H1	C3	C12	111.951	H2	C3	C6	110.218
H2	C3	C12	109.977	C3	C6	H4	111.903
C3	C6	H5	110.554	C3	C6	C9	105.961
C3	C12	H10	113.205	C3	C12	H11	110.829
C3	C12	C14	103.197	H4	C6	H5	106.761
H4	C6	C9	111.085	H5	C6	C9	110.641
C6	C3	C12	105.409	C6	C9	H7	110.380
C6	C9	H8	113.204	C6	C9	C14	104.079
H7	C9	H8	107.536	H7	C9	C14	108.810
H8	C9	C14	112.776	C9	C14	C12	102.808
C9	C14	H13	109.132	C9	C14	S16	110.952
H10	C12	H11	107.711	H10	C12	C14	113.126
H11	C12	C14	108.703	C12	C14	H13	109.595
C12	C14	S16	115.678	H13	C14	S16	108.461
C14	S16	H15	96.431

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP3/6-31G*

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 C5H10S (Cyclopentanethiol)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)