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	hartrees
Energy at 0K	-553.499880
Energy at 298.15K	-553.510354
HF Energy	-553.499880
Nuclear repulsion energy	229.601456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3032	24.61
2	A₁	3097	2983	28.82
3	A₁	3074	2961	2.12
4	A₁	1567	1509	8.86
5	A₁	1537	1481	1.51
6	A₁	1464	1410	9.85
7	A₁	1341	1292	11.79
8	A₁	1122	1081	0.37
9	A₁	1013	976	6.00
10	A₁	666	641	0.03
11	A₁	323	311	1.37
12	A₁	130	125	0.45
13	A₂	3172	3056	0.00
14	A₂	3145	3030	0.00
15	A₂	1558	1501	0.00
16	A₂	1306	1258	0.00
17	A₂	1059	1020	0.00
18	A₂	804	775	0.00
19	A₂	251	242	0.00
20	A₂	69	67	0.00
21	B₁	3170	3054	47.22
22	B₁	3144	3029	0.00
23	B₁	1558	1501	23.53
24	B₁	1312	1264	0.43
25	B₁	1075	1035	0.76
26	B₁	824	794	17.23
27	B₁	251	242	0.17
28	B₁	44	42	1.04
29	B₂	3148	3032	7.61
30	B₂	3098	2984	0.31
31	B₂	3074	2961	33.43
32	B₂	1566	1508	3.27
33	B₂	1530	1473	12.84
34	B₂	1464	1410	15.52
35	B₂	1299	1252	43.03
36	B₂	1078	1038	10.42
37	B₂	1009	972	9.70
38	B₂	657	633	4.57
39	B₂	342	329	2.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.581
C2	0.000	1.435	-0.648
C3	0.000	-1.435	-0.648
C4	0.000	2.746	0.133
C5	0.000	-2.746	0.133
H6	0.894	1.344	-1.272
H7	-0.894	1.344	-1.272
H8	0.894	-1.344	-1.272
H9	-0.894	-1.344	-1.272
H10	0.000	3.597	-0.558
H11	0.000	-3.597	-0.558
H12	-0.889	2.815	0.769
H13	0.889	2.815	0.769
H14	0.889	-2.815	0.769
H15	-0.889	-2.815	0.769

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8894	1.8894	2.7823	2.7823	2.4576	2.4576	2.4576	2.4576	3.7728	3.7728	2.9582	2.9582	2.9582	2.9582
C2	1.8894		2.8698	1.5263	4.2533	1.0939	1.0939	2.9851	2.9851	2.1636	5.0323	2.1686	2.1686	4.5674	4.5674
C3	1.8894	2.8698		4.2533	1.5263	2.9851	2.9851	1.0939	1.0939	5.0323	2.1636	4.5674	4.5674	2.1686	2.1686
C4	2.7823	1.5263	4.2533		5.4921	2.1769	2.1769	4.4162	4.4162	1.0962	6.3802	1.0948	1.0948	5.6676	5.6676
C5	2.7823	4.2533	1.5263	5.4921		4.4162	4.4162	2.1769	2.1769	6.3802	1.0962	5.6676	5.6676	1.0948	1.0948
H6	2.4576	1.0939	2.9851	2.1769	4.4162		1.7880	2.6882	3.2285	2.5263	5.0713	3.0833	2.5158	4.6330	4.9642
H7	2.4576	1.0939	2.9851	2.1769	4.4162	1.7880		3.2285	2.6882	2.5263	5.0713	2.5158	3.0833	4.9642	4.6330
H8	2.4576	2.9851	1.0939	4.4162	2.1769	2.6882	3.2285		1.7880	5.0713	2.5263	4.9642	4.6330	2.5158	3.0833
H9	2.4576	2.9851	1.0939	4.4162	2.1769	3.2285	2.6882	1.7880		5.0713	2.5263	4.6330	4.9642	3.0833	2.5158
H10	3.7728	2.1636	5.0323	1.0962	6.3802	2.5263	2.5263	5.0713	5.0713		7.1932	1.7781	1.7781	6.6078	6.6078
H11	3.7728	5.0323	2.1636	6.3802	1.0962	5.0713	5.0713	2.5263	2.5263	7.1932		6.6078	6.6078	1.7781	1.7781
H12	2.9582	2.1686	4.5674	1.0948	5.6676	3.0833	2.5158	4.9642	4.6330	1.7781	6.6078		1.7773	5.9044	5.6305
H13	2.9582	2.1686	4.5674	1.0948	5.6676	2.5158	3.0833	4.6330	4.9642	1.7781	6.6078	1.7773		5.6305	5.9044
H14	2.9582	4.5674	2.1686	5.6676	1.0948	4.6330	4.9642	2.5158	3.0833	6.6078	1.7781	5.9044	5.6305		1.7773
H15	2.9582	4.5674	2.1686	5.6676	1.0948	4.9642	4.6330	3.0833	2.5158	6.6078	1.7781	5.6305	5.9044	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.624	S1	C2	H6	107.937
S1	C2	H7	107.937	S1	C3	C5	108.624
S1	C3	H8	107.937	S1	C3	H9	107.937
C2	S1	C3	98.827	C2	C4	H10	110.097
C2	C4	H12	110.582	C2	C4	H13	110.582
C3	C5	H11	110.097	C3	C5	H14	110.582
C3	C5	H15	110.582	C4	C2	H6	111.297
C4	C2	H7	111.297	C5	C3	H8	111.297
C5	C3	H9	111.297	H6	C2	H7	109.624
H8	C3	H9	109.624	H10	C4	H12	108.495
H10	C4	H13	108.495	H11	C5	H14	108.495
H11	C5	H15	108.495	H12	C4	H13	108.526
H14	C5	H15	108.526

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

using model chemistry: HSEh1PBE/3-21G

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	0.262
2	C	-0.683
3	C	-0.683
4	C	-0.633
5	C	-0.633
6	H	0.246
7	H	0.246
8	H	0.246
9	H	0.246
10	H	0.225
11	H	0.225
12	H	0.234
13	H	0.234
14	H	0.234
15	H	0.234

<r²>	231.174
(<r²>)^1/2	15.204

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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