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	hartrees
Energy at 0K	-554.834259
Energy at 298.15K	-554.845104
Nuclear repulsion energy	232.931173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	2956	56.10
2	A₁	3197	2903	47.85
3	A₁	3181	2888	18.76
4	A₁	1601	1454	2.88
5	A₁	1596	1449	0.59
6	A₁	1523	1382	0.47
7	A₁	1427	1296	9.13
8	A₁	1182	1074	0.11
9	A₁	1063	965	3.92
10	A₁	748	680	0.59
11	A₁	352	320	0.69
12	A₁	152	138	0.26
13	A₂	3270	2969	0.00
14	A₂	3241	2942	0.00
15	A₂	1590	1443	0.00
16	A₂	1360	1235	0.00
17	A₂	1111	1009	0.00
18	A₂	834	758	0.00
19	A₂	267	242	0.00
20	A₂	86	78	0.00
21	B₁	3269	2968	95.59
22	B₁	3239	2941	12.85
23	B₁	1589	1443	13.41
24	B₁	1367	1241	0.01
25	B₁	1134	1030	0.00
26	B₁	853	774	5.02
27	B₁	263	239	0.25
28	B₁	63	58	0.93
29	B₂	3256	2956	18.28
30	B₂	3194	2900	15.82
31	B₂	3180	2888	57.01
32	B₂	1599	1452	0.03
33	B₂	1589	1443	6.82
34	B₂	1519	1379	1.64
35	B₂	1390	1262	65.23
36	B₂	1129	1025	2.30
37	B₂	1059	961	3.44
38	B₂	747	678	4.06
39	B₂	362	329	1.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.554
C2	0.000	1.399	-0.616
C3	0.000	-1.399	-0.616
C4	0.000	2.725	0.135
C5	0.000	-2.725	0.135
H6	0.883	1.322	-1.253
H7	-0.883	1.322	-1.253
H8	0.883	-1.322	-1.253
H9	-0.883	-1.322	-1.253
H10	0.000	3.556	-0.574
H11	0.000	-3.556	-0.574
H12	-0.884	2.818	0.768
H13	0.884	2.818	0.768
H14	0.884	-2.818	0.768
H15	-0.884	-2.818	0.768

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8236	1.8236	2.7569	2.7569	2.4070	2.4070	2.4070	2.4070	3.7307	3.7307	2.9614	2.9614	2.9614	2.9614
C2	1.8236		2.7979	1.5236	4.1915	1.0916	1.0916	2.9311	2.9311	2.1577	4.9553	2.1706	2.1706	4.5257	4.5257
C3	1.8236	2.7979		4.1915	1.5236	2.9311	2.9311	1.0916	1.0916	4.9553	2.1577	4.5257	4.5257	2.1706	2.1706
C4	2.7569	1.5236	4.1915		5.4497	2.1616	2.1616	4.3687	4.3687	1.0923	6.3209	1.0916	1.0916	5.6488	5.6488
C5	2.7569	4.1915	1.5236	5.4497		4.3687	4.3687	2.1616	2.1616	6.3209	1.0923	5.6488	5.6488	1.0916	1.0916
H6	2.4070	1.0916	2.9311	2.1616	4.3687		1.7661	2.6448	3.1803	2.4962	5.0042	3.0733	2.5145	4.6076	4.9349
H7	2.4070	1.0916	2.9311	2.1616	4.3687	1.7661		3.1803	2.6448	2.4962	5.0042	2.5145	3.0733	4.9349	4.6076
H8	2.4070	2.9311	1.0916	4.3687	2.1616	2.6448	3.1803		1.7661	5.0042	2.4962	4.9349	4.6076	2.5145	3.0733
H9	2.4070	2.9311	1.0916	4.3687	2.1616	3.1803	2.6448	1.7661		5.0042	2.4962	4.6076	4.9349	3.0733	2.5145
H10	3.7307	2.1577	4.9553	1.0923	6.3209	2.4962	2.4962	5.0042	5.0042		7.1124	1.7683	1.7683	6.5739	6.5739
H11	3.7307	4.9553	2.1577	6.3209	1.0923	5.0042	5.0042	2.4962	2.4962	7.1124		6.5739	6.5739	1.7683	1.7683
H12	2.9614	2.1706	4.5257	1.0916	5.6488	3.0733	2.5145	4.9349	4.6076	1.7683	6.5739		1.7681	5.9074	5.6366
H13	2.9614	2.1706	4.5257	1.0916	5.6488	2.5145	3.0733	4.6076	4.9349	1.7683	6.5739	1.7681		5.6366	5.9074
H14	2.9614	4.5257	2.1706	5.6488	1.0916	4.6076	4.9349	2.5145	3.0733	6.5739	1.7683	5.9074	5.6366		1.7681
H15	2.9614	4.5257	2.1706	5.6488	1.0916	4.9349	4.6076	3.0733	2.5145	6.5739	1.7683	5.6366	5.9074	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.587	S1	C2	H6	108.701
S1	C2	H7	108.701	S1	C3	C5	110.587
S1	C3	H8	108.701	S1	C3	H9	108.701
C2	S1	C3	100.197	C2	C4	H10	110.050
C2	C4	H12	111.120	C2	C4	H13	111.120
C3	C5	H11	110.050	C3	C5	H14	111.120
C3	C5	H15	111.120	C4	C2	H6	110.398
C4	C2	H7	110.398	C5	C3	H8	110.398
C5	C3	H9	110.398	H6	C2	H7	107.986
H8	C3	H9	107.986	H10	C4	H12	108.135
H10	C4	H13	108.135	H11	C5	H14	108.135
H11	C5	H15	108.135	H12	C4	H13	108.174
H14	C5	H15	108.174

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

using model chemistry: HF/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	CHELPG
1	S	-0.076	-0.365
2	C	-0.176	0.113
3	C	-0.176	0.113
4	C	-0.029	-0.068
5	C	-0.029	-0.068
6	H	0.057	0.021
7	H	0.057	0.021
8	H	0.057	0.021
9	H	0.057	0.021
10	H	0.037	0.005
11	H	0.037	0.005
12	H	0.046	0.045
13	H	0.046	0.045
14	H	0.046	0.045
15	H	0.046	0.045

<r²>	226.914
(<r²>)^1/2	15.064

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

using model chemistry: HF/cc-pVDZ

States and conformations

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