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	hartrees
Energy at 0K	-592.782912
Energy at 298.15K	-592.795624
Nuclear repulsion energy	312.779769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	2941	32.24
2	A	3198	2910	104.48
3	A	3185	2899	71.02
4	A	3170	2885	13.86
5	A	3150	2867	18.98
6	A	3134	2853	20.88
7	A	1623	1477	0.70
8	A	1609	1464	9.42
9	A	1597	1453	6.09
10	A	1511	1375	1.34
11	A	1459	1328	4.82
12	A	1376	1252	0.65
13	A	1346	1225	5.28
14	A	1175	1069	1.89
15	A	1091	993	1.15
16	A	1061	966	7.56
17	A	904	823	2.09
18	A	866	788	1.63
19	A	705	642	4.18
20	A	541	493	0.52
21	A	381	347	0.55
22	A	370	337	0.05
23	A	189	172	2.33
24	A	3232	2941	21.76
25	A	3190	2903	44.29
26	A	3170	2885	16.66
27	A	3150	2867	58.92
28	A	1605	1460	2.26
29	A	1592	1449	0.22
30	A	1515	1379	0.16
31	A	1493	1359	0.07
32	A	1422	1294	20.48
33	A	1392	1267	2.65
34	A	1264	1150	0.04
35	A	1187	1080	0.34
36	A	1157	1053	0.00
37	A	1005	914	0.01
38	A	985	896	3.88
39	A	863	785	0.13
40	A	746	679	1.36
41	A	430	391	0.15
42	A	251	228	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.502	0.000
C2	0.048	-1.716	0.000
C3	0.376	-0.944	1.278
C4	0.376	-0.944	-1.278
C5	-0.371	0.381	1.378
C6	-0.371	0.381	-1.378
H7	0.591	-2.655	0.000
H8	-1.009	-1.973	0.000
H9	-1.441	0.213	1.416
H10	-1.441	0.213	-1.416
H11	0.123	-1.553	2.140
H12	0.123	-1.553	-2.140
H13	1.443	-0.753	1.325
H14	1.443	-0.753	-1.325
H15	-0.093	0.915	-2.276
H16	-0.093	0.915	2.276

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2182	2.7846	2.7846	1.8143	1.8143	4.1983	3.6181	2.3966	2.3966	3.7318	3.7318	2.9875	2.9875	2.3521	2.3521
C2	3.2182		1.5286	1.5286	2.5439	2.5439	1.0844	1.0878	2.8183	2.8183	2.1478	2.1478	2.1518	2.1518	3.4817	3.4817
C3	2.7846	1.5286		2.5550	1.5244	3.0600	2.1461	2.1473	2.1586	3.4491	1.0861	3.4809	1.0849	2.8194	4.0376	2.1615
C4	2.7846	1.5286	2.5550		3.0600	1.5244	2.1461	2.1473	3.4491	2.1586	3.4809	1.0861	2.8194	1.0849	2.1615	4.0376
C5	1.8143	2.5439	1.5244	3.0600		2.7554	3.4698	2.8010	1.0838	2.9964	2.1366	4.0447	2.1406	3.4475	3.7028	1.0814
C6	1.8143	2.5439	3.0600	1.5244	2.7554		3.4698	2.8010	2.9964	1.0838	4.0447	2.1366	3.4475	2.1406	1.0814	3.7028
H7	4.1983	1.0844	2.1461	2.1461	3.4698	3.4698		1.7394	3.7890	3.7890	2.4524	2.4524	2.4694	2.4694	4.2885	4.2885
H8	3.6181	1.0878	2.1473	2.1473	2.8010	2.8010	1.7394		2.6397	2.6397	2.4573	2.4573	3.0427	3.0427	3.7893	3.7893
H9	2.3966	2.8183	2.1586	3.4491	1.0838	2.9964	3.7890	2.6397		2.8322	2.4672	4.2674	3.0433	4.0949	3.9927	1.7464
H10	2.3966	2.8183	3.4491	2.1586	2.9964	1.0838	3.7890	2.6397	2.8322		4.2674	2.4672	4.0949	3.0433	1.7464	3.9927
H11	3.7318	2.1478	1.0861	3.4809	2.1366	4.0447	2.4524	2.4573	2.4672	4.2674		4.2805	1.7457	3.7937	5.0635	2.4811
H12	3.7318	2.1478	3.4809	1.0861	4.0447	2.1366	2.4524	2.4573	4.2674	2.4672	4.2805		3.7937	1.7457	2.4811	5.0635
H13	2.9875	2.1518	1.0849	2.8194	2.1406	3.4475	2.4694	3.0427	3.0433	4.0949	1.7457	3.7937		2.6504	4.2558	2.4593
H14	2.9875	2.1518	2.8194	1.0849	3.4475	2.1406	2.4694	3.0427	4.0949	3.0433	3.7937	1.7457	2.6504		2.4593	4.2558
H15	2.3521	3.4817	4.0376	2.1615	3.7028	1.0814	4.2885	3.7893	3.9927	1.7464	5.0635	2.4811	4.2558	2.4593		4.5517
H16	2.3521	3.4817	2.1615	4.0376	1.0814	3.7028	4.2885	3.7893	1.7464	3.9927	2.4811	5.0635	2.4593	4.2558	4.5517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.743	S1	C5	H9	108.953
S1	C5	H16	105.841	S1	C6	C4	112.743
S1	C6	H10	108.953	S1	C6	H15	105.841
C2	C3	C5	112.871	C2	C3	H11	109.289
C2	C3	H13	109.676	C2	C4	C6	112.871
C2	C4	H12	109.289	C2	C4	H14	109.676
C3	C2	C4	113.393	C3	C2	H7	109.256
C3	C2	H8	109.150	C3	C5	H9	110.577
C3	C5	H16	110.956	C4	C2	H7	109.256
C4	C2	H8	109.150	C4	C6	H10	110.577
C4	C6	H15	110.956	C5	S1	C6	98.813
C5	C3	H11	108.704	C5	C3	H13	109.084
C6	C4	H12	108.704	C6	C4	H14	109.084
H7	C2	H8	106.398	H9	C5	H16	107.533
H10	C6	H15	107.533	H11	C3	H13	107.044
H12	C4	H14	107.044

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

using model chemistry: HF/cc-pVTZ

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	CHELPG	ESP
1	S	-0.162	-0.408	-0.303
2	C	-0.209	0.127	0.060
3	C	-0.182	0.366	0.042
4	C	-0.182	-0.202	0.042
5	C	-0.180	-0.262	-0.119
6	C	-0.180	0.285	-0.119
7	H	0.114	-0.008	-0.021
8	H	0.093	0.080	0.011
9	H	0.108	-0.058	0.079
10	H	0.108	0.000	0.079
11	H	0.111	0.032	-0.018
12	H	0.111	0.045	-0.018
13	H	0.101	0.089	0.019
14	H	0.101	0.019	0.019
15	H	0.124	-0.040	0.124
16	H	0.124	-0.065	0.124

	x	y	z	Total
	-0.411	-1.952	0.000	1.994
CHELPG
AIM
ESP	-0.490	-1.943	0.000	2.003

	x	y	z
x	10.994	0.061	-0.330
y	0.061	11.433	-0.117
z	-0.330	-0.117	8.888

<r²>	196.333
(<r²>)^1/2	14.012

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

using model chemistry: HF/cc-pVTZ

States and conformations

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