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	hartrees
Energy at 0K	-594.283261
Energy at 298.15K	-594.295384
HF Energy	-594.283261
Nuclear repulsion energy	309.542492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	2997	19.82
2	A'	3022	2972	57.35
3	A'	3011	2961	39.30
4	A'	2975	2926	22.98
5	A'	2967	2918	25.34
6	A'	2955	2907	19.75
7	A'	1473	1449	2.52
8	A'	1459	1435	11.03
9	A'	1445	1421	8.04
10	A'	1353	1331	1.41
11	A'	1313	1291	7.74
12	A'	1241	1221	2.04
13	A'	1219	1199	7.04
14	A'	1061	1043	2.62
15	A'	1012	996	0.82
16	A'	959	944	8.46
17	A'	821	807	5.49
18	A'	810	797	0.71
19	A'	642	631	4.20
20	A'	488	480	0.80
21	A'	352	346	0.64
22	A'	337	331	0.20
23	A'	176	173	1.95
24	A"	3049	2998	11.28
25	A"	3015	2965	17.15
26	A"	2977	2927	19.67
27	A"	2967	2918	45.83
28	A"	1452	1428	4.03
29	A"	1442	1418	1.01
30	A"	1358	1336	0.18
31	A"	1340	1318	0.54
32	A"	1271	1250	21.86
33	A"	1263	1242	0.52
34	A"	1141	1122	0.10
35	A"	1086	1068	0.63
36	A"	1070	1053	0.41
37	A"	926	911	0.39
38	A"	894	879	4.21
39	A"	782	769	0.09
40	A"	670	659	0.37
41	A"	390	383	0.23
42	A"	233	229	0.59

Atom	x (Å)	y (Å)	z (Å)
S1	-0.756	-1.320	0.000
C2	0.813	1.532	0.000
C3	0.141	1.015	1.286
C4	0.141	1.015	-1.286
C5	0.141	-0.517	1.382
C6	0.141	-0.517	-1.382
H7	0.804	2.637	0.000
H8	1.878	1.227	0.000
H9	1.177	-0.902	1.417
H10	1.177	-0.902	-1.417
H11	0.669	1.426	2.167
H12	0.669	1.426	-2.167
H13	-0.902	1.379	1.333
H14	-0.902	1.379	-1.333
H15	-0.368	-0.856	-2.300
H16	-0.368	-0.856	2.300

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2553	2.8130	2.8130	1.8330	1.8330	4.2535	3.6642	2.4333	2.4333	3.7773	3.7773	3.0137	3.0137	2.3785	2.3785
C2	3.2553		1.5400	1.5400	2.5618	2.5618	1.1046	1.1078	2.8402	2.8402	2.1747	2.1747	2.1769	2.1769	3.5192	3.5192
C3	2.8130	1.5400		2.5716	1.5358	3.0770	2.1730	2.1713	2.1834	3.4723	1.1065	3.5173	1.1052	2.8419	4.0765	2.1881
C4	2.8130	1.5400	2.5716		3.0770	1.5358	2.1730	2.1713	3.4723	2.1834	3.5173	1.1065	2.8419	1.1052	2.1881	4.0765
C5	1.8330	2.5618	1.5358	3.0770		2.7646	3.5071	2.8234	1.1059	3.0100	2.1612	4.0810	2.1644	3.4720	3.7328	1.1025
C6	1.8330	2.5618	3.0770	1.5358	2.7646		3.5071	2.8234	3.0100	1.1059	4.0810	2.1612	3.4720	2.1644	1.1025	3.7328
H7	4.2535	1.1046	2.1730	2.1730	3.5071	3.5071		1.7717	3.8303	3.8303	2.4865	2.4865	2.5038	2.5038	4.3428	4.3428
H8	3.6642	1.1078	2.1713	2.1713	2.8234	2.8234	1.7717		2.6521	2.6521	2.4896	2.4896	3.0862	3.0862	3.8303	3.8303
H9	2.4333	2.8402	2.1834	3.4723	1.1059	3.0100	3.8303	2.6521		2.8347	2.4978	4.3043	3.0872	4.1337	4.0261	1.7801
H10	2.4333	2.8402	3.4723	2.1834	3.0100	1.1059	3.8303	2.6521	2.8347		4.3043	2.4978	4.1337	3.0872	1.7801	4.0261
H11	3.7773	2.1747	1.1065	3.5173	2.1612	4.0810	2.4865	2.4896	2.4978	4.3043		4.3348	1.7792	3.8368	5.1222	2.5092
H12	3.7773	2.1747	3.5173	1.1065	4.0810	2.1612	2.4865	2.4896	4.3043	2.4978	4.3348		3.8368	1.7792	2.5092	5.1222
H13	3.0137	2.1769	1.1052	2.8419	2.1644	3.4720	2.5038	3.0862	3.0872	4.1337	1.7792	3.8368		2.6657	4.2983	2.4925
H14	3.0137	2.1769	2.8419	1.1052	3.4720	2.1644	2.5038	3.0862	4.1337	3.0872	3.8368	1.7792	2.6657		2.4925	4.2983
H15	2.3785	3.5192	4.0765	2.1881	3.7328	1.1025	4.3428	3.8303	4.0261	1.7801	5.1222	2.5092	4.2983	2.4925		4.6003
H16	2.3785	3.5192	2.1881	4.0765	1.1025	3.7328	4.3428	3.8303	1.7801	4.0261	2.5092	5.1222	2.4925	4.2983	4.6003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.941	S1	C5	H9	109.272
S1	C5	H16	105.529	S1	C6	C4	112.941
S1	C6	H10	109.272	S1	C6	H15	105.529
C2	C3	C5	112.794	C2	C3	H11	109.432
C2	C3	H13	109.675	C2	C4	C6	112.794
C2	C4	H12	109.432	C2	C4	H14	109.675
C3	C2	C4	113.221	C3	C2	H7	109.405
C3	C2	H8	109.086	C3	C5	H9	110.429
C3	C5	H16	111.000	C4	C2	H7	109.405
C4	C2	H8	109.086	C4	C6	H10	110.429
C4	C6	H15	111.000	C5	S1	C6	97.901
C5	C3	H11	108.666	C5	C3	H13	108.993
C6	C4	H12	108.666	C6	C4	H14	108.993
H7	C2	H8	106.412	H9	C5	H16	107.419
H10	C6	H15	107.419	H11	C3	H13	107.115
H12	C4	H14	107.115

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	S	0.086
2	C	-0.284
3	C	-0.283
4	C	-0.283
5	C	-0.448
6	C	-0.448
7	H	0.153
8	H	0.144
9	H	0.177
10	H	0.177
11	H	0.152
12	H	0.152
13	H	0.164
14	H	0.164
15	H	0.188
16	H	0.188

	x	y	z
x	9.019	1.028	0.000
y	1.028	10.295	-0.000
z	0.000	-0.000	11.094

<r²>	198.991
(<r²>)^1/2	14.106

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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