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	hartrees
Energy at 0K	-556.564035
Energy at 298.15K	-556.574534
Nuclear repulsion energy	233.877519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3003	32.95
2	A₁	3085	2929	1.92
3	A₁	3077	2921	57.68
4	A₁	1534	1457	4.20
5	A₁	1522	1444	0.44
6	A₁	1439	1366	1.63
7	A₁	1336	1268	12.64
8	A₁	1119	1063	0.20
9	A₁	1018	967	3.24
10	A₁	715	678	0.02
11	A₁	330	313	0.97
12	A₁	132	126	0.25
13	A₂	3172	3011	0.00
14	A₂	3129	2970	0.00
15	A₂	1523	1446	0.00
16	A₂	1278	1213	0.00
17	A₂	1050	997	0.00
18	A₂	792	752	0.00
19	A₂	252	239	0.00
20	A₂	80	76	0.00
21	B₁	3171	3010	49.90
22	B₁	3123	2964	22.30
23	B₁	1522	1445	16.80
24	B₁	1283	1218	0.01
25	B₁	1073	1018	0.06
26	B₁	810	769	10.09
27	B₁	248	236	0.26
28	B₁	53	50	0.84
29	B₂	3164	3003	12.24
30	B₂	3085	2928	45.95
31	B₂	3079	2923	1.93
32	B₂	1534	1456	0.72
33	B₂	1513	1436	10.21
34	B₂	1436	1363	4.78
35	B₂	1299	1233	47.29
36	B₂	1072	1017	4.10
37	B₂	1014	962	5.98
38	B₂	717	680	1.10
39	B₂	330	313	1.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.554
C2	0.000	1.387	-0.618
C3	0.000	-1.387	-0.618
C4	0.000	2.705	0.137
C5	0.000	-2.705	0.137
H6	0.884	1.313	-1.258
H7	-0.884	1.313	-1.258
H8	0.884	-1.313	-1.258
H9	-0.884	-1.313	-1.258
H10	0.000	3.543	-0.565
H11	0.000	-3.543	-0.565
H12	-0.884	2.795	0.772
H13	0.884	2.795	0.772
H14	0.884	-2.795	0.772
H15	-0.884	-2.795	0.772

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8156	1.8156	2.7368	2.7368	2.4061	2.4061	2.4061	2.4061	3.7151	3.7151	2.9393	2.9393	2.9393	2.9393
C2	1.8156		2.7732	1.5191	4.1605	1.0939	1.0939	2.9121	2.9121	2.1567	4.9296	2.1670	2.1670	4.4941	4.4941
C3	1.8156	2.7732		4.1605	1.5191	2.9121	2.9121	1.0939	1.0939	4.9296	2.1567	4.4941	4.4941	2.1670	2.1670
C4	2.7368	1.5191	4.1605		5.4097	2.1596	2.1596	4.3442	4.3442	1.0928	6.2868	1.0922	1.0922	5.6063	5.6063
C5	2.7368	4.1605	1.5191	5.4097		4.3442	4.3442	2.1596	2.1596	6.2868	1.0928	5.6063	5.6063	1.0922	1.0922
H6	2.4061	1.0939	2.9121	2.1596	4.3442		1.7683	2.6265	3.1663	2.4965	4.9842	3.0727	2.5130	4.5821	4.9114
H7	2.4061	1.0939	2.9121	2.1596	4.3442	1.7683		3.1663	2.6265	2.4965	4.9842	2.5130	3.0727	4.9114	4.5821
H8	2.4061	2.9121	1.0939	4.3442	2.1596	2.6265	3.1663		1.7683	4.9842	2.4965	4.9114	4.5821	2.5130	3.0727
H9	2.4061	2.9121	1.0939	4.3442	2.1596	3.1663	2.6265	1.7683		4.9842	2.4965	4.5821	4.9114	3.0727	2.5130
H10	3.7151	2.1567	4.9296	1.0928	6.2868	2.4965	2.4965	4.9842	4.9842		7.0853	1.7685	1.7685	6.5368	6.5368
H11	3.7151	4.9296	2.1567	6.2868	1.0928	4.9842	4.9842	2.4965	2.4965	7.0853		6.5368	6.5368	1.7685	1.7685
H12	2.9393	2.1670	4.4941	1.0922	5.6063	3.0727	2.5130	4.9114	4.5821	1.7685	6.5368		1.7681	5.8624	5.5894
H13	2.9393	2.1670	4.4941	1.0922	5.6063	2.5130	3.0727	4.5821	4.9114	1.7685	6.5368	1.7681		5.5894	5.8624
H14	2.9393	4.4941	2.1670	5.6063	1.0922	4.5821	4.9114	2.5130	3.0727	6.5368	1.7685	5.8624	5.5894		1.7681
H15	2.9393	4.4941	2.1670	5.6063	1.0922	4.9114	4.5821	3.0727	2.5130	6.5368	1.7685	5.5894	5.8624	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.999	S1	C2	H6	109.051
S1	C2	H7	109.051	S1	C3	C5	109.999
S1	C3	H8	109.051	S1	C3	H9	109.051
C2	S1	C3	99.589	C2	C4	H10	110.262
C2	C4	H12	111.119	C2	C4	H13	111.119
C3	C5	H11	110.262	C3	C5	H14	111.119
C3	C5	H15	111.119	C4	C2	H6	110.420
C4	C2	H7	110.420	C5	C3	H8	110.420
C5	C3	H9	110.420	H6	C2	H7	107.851
H8	C3	H9	107.851	H10	C4	H12	108.073
H10	C4	H13	108.073	H11	C5	H14	108.073
H11	C5	H15	108.073	H12	C4	H13	108.079
H14	C5	H15	108.079

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)

using model chemistry: B1B95/6-31G*

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	0.101
2	C	-0.451
3	C	-0.451
4	C	-0.504
5	C	-0.504
6	H	0.185
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.171
11	H	0.171
12	H	0.182
13	H	0.182
14	H	0.182
15	H	0.182

<r²>	223.895
(<r²>)^1/2	14.963

All results from a given calculation for C2H5SC2H5 (Diethyl sulfide)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)