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	hartrees
Energy at 0K	-594.775413
Energy at 298.15K	-594.787703
Nuclear repulsion energy	309.669285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3003	21.99
2	A	3068	2975	65.72
3	A	3057	2965	47.52
4	A	3026	2935	21.66
5	A	3015	2925	25.90
6	A	3004	2914	19.64
7	A	1470	1426	1.80
8	A	1454	1410	8.98
9	A	1442	1399	4.94
10	A	1377	1335	2.08
11	A	1326	1287	5.33
12	A	1255	1218	2.40
13	A	1231	1194	4.54
14	A	1070	1038	1.74
15	A	1027	996	0.53
16	A	977	948	6.51
17	A	836	811	2.97
18	A	820	795	1.37
19	A	645	626	4.25
20	A	503	488	0.73
21	A	361	350	0.58
22	A	345	334	0.18
23	A	181	176	1.84
24	A	3097	3004	13.25
25	A	3060	2968	21.33
26	A	3027	2936	24.49
27	A	3015	2925	43.67
28	A	1448	1404	3.83
29	A	1439	1396	0.49
30	A	1383	1341	0.19
31	A	1364	1323	0.45
32	A	1283	1244	19.58
33	A	1281	1242	3.07
34	A	1158	1124	0.43
35	A	1103	1070	0.27
36	A	1084	1051	0.22
37	A	937	909	0.61
38	A	909	882	3.17
39	A	794	770	0.04
40	A	676	656	0.61
41	A	403	391	0.11
42	A	238	231	0.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.523	0.000
C2	0.062	-1.729	0.000
C3	0.382	-0.950	1.285
C4	0.382	-0.950	-1.285
C5	-0.382	0.373	1.385
C6	-0.382	0.373	-1.385
H7	0.621	-2.680	0.000
H8	-1.011	-2.001	0.000
H9	-1.471	0.196	1.408
H10	-1.471	0.196	-1.408
H11	0.131	-1.572	2.163
H12	0.131	-1.572	-2.163
H13	1.466	-0.744	1.336
H14	1.466	-0.744	-1.336
H15	-0.116	0.922	-2.302
H16	-0.116	0.922	2.302

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2521	2.8127	2.8127	1.8399	1.8399	4.2482	3.6658	2.4310	2.4310	3.7783	3.7783	3.0123	3.0123	2.3816	2.3816
C2	3.2521		1.5361	1.5361	2.5560	2.5560	1.1031	1.1070	2.8352	2.8352	2.1696	2.1696	2.1734	2.1734	3.5151	3.5151
C3	2.8127	1.5361		2.5698	1.5309	3.0760	2.1680	2.1668	2.1823	3.4642	1.1052	3.5125	1.1042	2.8438	4.0763	2.1878
C4	2.8127	1.5361	2.5698		3.0760	1.5309	2.1680	2.1668	3.4642	2.1823	3.5125	1.1052	2.8438	1.1042	2.1878	4.0763
C5	1.8399	2.5560	1.5309	3.0760		2.7699	3.4991	2.8196	1.1044	3.0036	2.1570	4.0786	2.1595	3.4736	3.7367	1.1009
C6	1.8399	2.5560	3.0760	1.5309	2.7699		3.4991	2.8196	3.0036	1.1044	4.0786	2.1570	3.4736	2.1595	1.1009	3.7367
H7	4.2482	1.1031	2.1680	2.1680	3.4991	3.4991		1.7674	3.8249	3.8249	2.4789	2.4789	2.4988	2.4988	4.3376	4.3376
H8	3.6658	1.1070	2.1668	2.1668	2.8196	2.8196	1.7674		2.6497	2.6497	2.4828	2.4828	3.0817	3.0817	3.8264	3.8264
H9	2.4310	2.8352	2.1823	3.4642	1.1044	3.0036	3.8249	2.6497		2.8167	2.5024	4.2949	3.0846	4.1282	4.0159	1.7781
H10	2.4310	2.8352	3.4642	2.1823	3.0036	1.1044	3.8249	2.6497	2.8167		4.2949	2.5024	4.1282	3.0846	1.7781	4.0159
H11	3.7783	2.1696	1.1052	3.5125	2.1570	4.0786	2.4789	2.4828	2.5024	4.2949		4.3257	1.7751	3.8355	5.1201	2.5105
H12	3.7783	2.1696	3.5125	1.1052	4.0786	2.1570	2.4789	2.4828	4.2949	2.5024	4.3257		3.8355	1.7751	2.5105	5.1201
H13	3.0123	2.1734	1.1042	2.8438	2.1595	3.4736	2.4988	3.0817	3.0846	4.1282	1.7751	3.8355		2.6725	4.3028	2.4924
H14	3.0123	2.1734	2.8438	1.1042	3.4736	2.1595	2.4988	3.0817	4.1282	3.0846	3.8355	1.7751	2.6725		2.4924	4.3028
H15	2.3816	3.5151	4.0763	2.1878	3.7367	1.1009	4.3376	3.8264	4.0159	1.7781	5.1201	2.5105	4.3028	2.4924		4.6033
H16	2.3816	3.5151	2.1878	4.0763	1.1009	3.7367	4.3376	3.8264	1.7781	4.0159	2.5105	5.1201	2.4924	4.3028	4.6033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.793	S1	C5	H9	108.724
S1	C5	H16	105.385	S1	C6	C4	112.793
S1	C6	H10	108.724	S1	C6	H15	105.385
C2	C3	C5	112.895	C2	C3	H11	109.372
C2	C3	H13	109.724	C2	C4	C6	112.895
C2	C4	H12	109.372	C2	C4	H14	109.724
C3	C2	C4	113.541	C3	C2	H7	109.368
C3	C2	H8	109.050	C3	C5	H9	110.767
C3	C5	H16	111.422	C4	C2	H7	109.368
C4	C2	H8	109.050	C4	C6	H10	110.767
C4	C6	H15	111.422	C5	S1	C6	97.654
C5	C3	H11	108.753	C5	C3	H13	108.997
C6	C4	H12	108.753	C6	C4	H14	108.997
H7	C2	H8	106.201	H9	C5	H16	107.470
H10	C6	H15	107.470	H11	C3	H13	106.918
H12	C4	H14	106.918

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)

using model chemistry: B3LYP/cc-pVDZ

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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Number	Element	Mulliken
1	S	-0.067
2	C	-0.004
3	C	0.021
4	C	0.021
5	C	-0.084
6	C	-0.084
7	H	0.002
8	H	0.002
9	H	0.039
10	H	0.039
11	H	0.004
12	H	0.004
13	H	0.015
14	H	0.015
15	H	0.039
16	H	0.039

	x	y	z	Total
	-0.349	-1.653	0.000	1.689
CHELPG
AIM
ESP

	x	y	z
x	10.772	0.124	-0.388
y	0.124	11.416	-0.162
z	-0.388	-0.162	8.614

<r²>	199.188
(<r²>)^1/2	14.113

All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)