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	hartrees
Energy at 0K	-552.416130
Energy at 298.15K	-552.426632
HF Energy	-551.988319
Nuclear repulsion energy	227.668323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3017	28.02
2	A₁	3117	2975	26.60
3	A₁	3090	2949	1.34
4	A₁	1604	1531	5.44
5	A₁	1579	1507	0.03
6	A₁	1499	1431	6.10
7	A₁	1374	1312	11.61
8	A₁	1128	1077	0.10
9	A₁	997	951	4.33
10	A₁	651	621	0.01
11	A₁	319	305	1.07
12	A₁	134	128	0.36
13	A₂	3187	3042	0.00
14	A₂	3164	3020	0.00
15	A₂	1597	1524	0.00
16	A₂	1337	1276	0.00
17	A₂	1081	1032	0.00
18	A₂	815	778	0.00
19	A₂	251	240	0.00
20	A₂	75	72	0.00
21	B₁	3185	3040	54.40
22	B₁	3163	3019	0.49
23	B₁	1597	1524	14.82
24	B₁	1342	1281	0.06
25	B₁	1095	1045	0.27
26	B₁	833	795	11.36
27	B₁	250	239	0.18
28	B₁	46	44	0.86
29	B₂	3161	3017	7.94
30	B₂	3118	2976	0.36
31	B₂	3090	2949	32.83
32	B₂	1603	1530	1.48
33	B₂	1572	1500	11.60
34	B₂	1499	1431	5.29
35	B₂	1340	1279	47.44
36	B₂	1088	1038	8.21
37	B₂	990	945	3.18
38	B₂	643	613	2.62
39	B₂	341	326	1.33

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.599
C2	0.000	1.445	-0.651
C3	0.000	-1.445	-0.651
C4	0.000	2.779	0.122
C5	0.000	-2.779	0.122
H6	0.893	1.351	-1.273
H7	-0.893	1.351	-1.273
H8	0.893	-1.351	-1.273
H9	-0.893	-1.351	-1.273
H10	0.000	3.618	-0.583
H11	0.000	-3.618	-0.583
H12	-0.889	2.854	0.756
H13	0.889	2.854	0.756
H14	0.889	-2.854	0.756
H15	-0.889	-2.854	0.756

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9100	1.9100	2.8193	2.8193	2.4751	2.4751	2.4751	2.4751	3.8057	3.8057	2.9936	2.9936	2.9936	2.9936
C2	1.9100		2.8894	1.5415	4.2934	1.0927	1.0927	3.0000	3.0000	2.1740	5.0628	2.1804	2.1804	4.6097	4.6097
C3	1.9100	2.8894		4.2934	1.5415	3.0000	3.0000	1.0927	1.0927	5.0628	2.1740	4.6097	4.6097	2.1804	2.1804
C4	2.8193	1.5415	4.2934		5.5573	2.1870	2.1870	4.4492	4.4492	1.0958	6.4350	1.0941	1.0941	5.7378	5.7378
C5	2.8193	4.2934	1.5415	5.5573		4.4492	4.4492	2.1870	2.1870	6.4350	1.0958	5.7378	5.7378	1.0941	1.0941
H6	2.4751	1.0927	3.0000	2.1870	4.4492		1.7862	2.7015	3.2386	2.5324	5.0950	3.0905	2.5252	4.6689	4.9974
H7	2.4751	1.0927	3.0000	2.1870	4.4492	1.7862		3.2386	2.7015	2.5324	5.0950	2.5252	3.0905	4.9974	4.6689
H8	2.4751	3.0000	1.0927	4.4492	2.1870	2.7015	3.2386		1.7862	5.0950	2.5324	4.9974	4.6689	2.5252	3.0905
H9	2.4751	3.0000	1.0927	4.4492	2.1870	3.2386	2.7015	1.7862		5.0950	2.5324	4.6689	4.9974	3.0905	2.5252
H10	3.8057	2.1740	5.0628	1.0958	6.4350	2.5324	2.5324	5.0950	5.0950		7.2353	1.7787	1.7787	6.6684	6.6684
H11	3.8057	5.0628	2.1740	6.4350	1.0958	5.0950	5.0950	2.5324	2.5324	7.2353		6.6684	6.6684	1.7787	1.7787
H12	2.9936	2.1804	4.6097	1.0941	5.7378	3.0905	2.5252	4.9974	4.6689	1.7787	6.6684		1.7774	5.9790	5.7087
H13	2.9936	2.1804	4.6097	1.0941	5.7378	2.5252	3.0905	4.6689	4.9974	1.7787	6.6684	1.7774		5.7087	5.9790
H14	2.9936	4.6097	2.1804	5.7378	1.0941	4.6689	4.9974	2.5252	3.0905	6.6684	1.7787	5.9790	5.7087		1.7774
H15	2.9936	4.6097	2.1804	5.7378	1.0941	4.9974	4.6689	3.0905	2.5252	6.6684	1.7787	5.7087	5.9790	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.069	S1	C2	H6	107.915
S1	C2	H7	107.915	S1	C3	C5	109.069
S1	C3	H8	107.915	S1	C3	H9	107.915
C2	S1	C3	98.294	C2	C4	H10	109.888
C2	C4	H12	110.496	C2	C4	H13	110.496
C3	C5	H11	109.888	C3	C5	H14	110.496
C3	C5	H15	110.496	C4	C2	H6	111.097
C4	C2	H7	111.097	C5	C3	H8	111.097
C5	C3	H9	111.097	H6	C2	H7	109.638
H8	C3	H9	109.638	H10	C4	H12	108.635
H10	C4	H13	108.635	H11	C5	H14	108.635
H11	C5	H15	108.635	H12	C4	H13	108.639
H14	C5	H15	108.639

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

using model chemistry: MP2/3-21G

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	ESP
1	S	0.230	-0.315
2	C	-0.588	-0.015
3	C	-0.588	-0.015
4	C	-0.542	-0.184
5	C	-0.542	-0.184
6	H	0.211	0.071
7	H	0.211	0.067
8	H	0.211	0.071
9	H	0.211	0.067
10	H	0.193	0.046
11	H	0.193	0.046
12	H	0.201	0.087
13	H	0.201	0.085
14	H	0.201	0.085
15	H	0.201	0.087

	x	y	z	Total
	0.000	0.000	-1.799	1.799
CHELPG
AIM
ESP	0.020	0.000	-1.730	1.730

<r²>	235.884
(<r²>)^1/2	15.358

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

using model chemistry: MP2/3-21G

States and conformations

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