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	hartrees
Energy at 0K	-554.898911
Energy at 298.15K	-554.909764
Nuclear repulsion energy	233.923141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	2932	68.85
2	A₁	3176	2891	46.99
3	A₁	3162	2878	12.07
4	A₁	1621	1475	3.17
5	A₁	1613	1468	0.57
6	A₁	1538	1400	1.36
7	A₁	1440	1311	8.23
8	A₁	1185	1079	0.11
9	A₁	1056	962	3.49
10	A₁	754	686	0.28
11	A₁	352	320	0.64
12	A₁	151	138	0.26
13	A₂	3237	2946	0.00
14	A₂	3209	2920	0.00
15	A₂	1610	1465	0.00
16	A₂	1370	1247	0.00
17	A₂	1122	1021	0.00
18	A₂	839	764	0.00
19	A₂	259	236	0.00
20	A₂	89	81	0.00
21	B₁	3236	2945	105.26
22	B₁	3208	2919	5.07
23	B₁	1610	1465	13.89
24	B₁	1377	1253	0.01
25	B₁	1145	1042	0.03
26	B₁	857	780	4.32
27	B₁	253	231	0.34
28	B₁	65	59	1.01
29	B₂	3221	2932	20.70
30	B₂	3174	2888	9.12
31	B₂	3162	2877	63.06
32	B₂	1619	1474	0.02
33	B₂	1607	1463	8.05
34	B₂	1535	1397	1.15
35	B₂	1406	1279	52.56
36	B₂	1129	1028	2.76
37	B₂	1053	958	2.47
38	B₂	753	685	3.06
39	B₂	362	329	0.92

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.544
C2	0.000	1.396	-0.616
C3	0.000	-1.396	-0.616
C4	0.000	2.717	0.142
C5	0.000	-2.717	0.142
H6	0.876	1.325	-1.247
H7	-0.876	1.325	-1.247
H8	0.876	-1.325	-1.247
H9	-0.876	-1.325	-1.247
H10	0.000	3.546	-0.556
H11	0.000	-3.546	-0.556
H12	-0.877	2.805	0.771
H13	0.877	2.805	0.771
H14	0.877	-2.805	0.771
H15	-0.877	-2.805	0.771

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8148	1.8148	2.7461	2.7461	2.3938	2.3938	2.3938	2.3938	3.7125	3.7125	2.9480	2.9480	2.9480	2.9480
C2	1.8148		2.7925	1.5222	4.1820	1.0825	1.0825	2.9276	2.9276	2.1505	4.9426	2.1628	2.1628	4.5106	4.5106
C3	1.8148	2.7925		4.1820	1.5222	2.9276	2.9276	1.0825	1.0825	4.9426	2.1505	4.5106	4.5106	2.1628	2.1628
C4	2.7461	1.5222	4.1820		5.4331	2.1530	2.1530	4.3624	4.3624	1.0839	6.3013	1.0830	1.0830	5.6264	5.6264
C5	2.7461	4.1820	1.5222	5.4331		4.3624	4.3624	2.1530	2.1530	6.3013	1.0839	5.6264	5.6264	1.0830	1.0830
H6	2.3938	1.0825	2.9276	2.1530	4.3624		1.7523	2.6495	3.1765	2.4859	4.9970	3.0562	2.5033	4.5969	4.9199
H7	2.3938	1.0825	2.9276	2.1530	4.3624	1.7523		3.1765	2.6495	2.4859	4.9970	2.5033	3.0562	4.9199	4.5969
H8	2.3938	2.9276	1.0825	4.3624	2.1530	2.6495	3.1765		1.7523	4.9970	2.4859	4.9199	4.5969	2.5033	3.0562
H9	2.3938	2.9276	1.0825	4.3624	2.1530	3.1765	2.6495	1.7523		4.9970	2.4859	4.5969	4.9199	3.0562	2.5033
H10	3.7125	2.1505	4.9426	1.0839	6.3013	2.4859	2.4859	4.9970	4.9970		7.0919	1.7545	1.7545	6.5474	6.5474
H11	3.7125	4.9426	2.1505	6.3013	1.0839	4.9970	4.9970	2.4859	2.4859	7.0919		6.5474	6.5474	1.7545	1.7545
H12	2.9480	2.1628	4.5106	1.0830	5.6264	3.0562	2.5033	4.9199	4.5969	1.7545	6.5474		1.7541	5.8784	5.6106
H13	2.9480	2.1628	4.5106	1.0830	5.6264	2.5033	3.0562	4.5969	4.9199	1.7545	6.5474	1.7541		5.6106	5.8784
H14	2.9480	4.5106	2.1628	5.6264	1.0830	4.5969	4.9199	2.5033	3.0562	6.5474	1.7545	5.8784	5.6106		1.7541
H15	2.9480	4.5106	2.1628	5.6264	1.0830	4.9199	4.5969	3.0562	2.5033	6.5474	1.7545	5.6106	5.8784	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.451	S1	C2	H6	108.783
S1	C2	H7	108.783	S1	C3	C5	110.451
S1	C3	H8	108.783	S1	C3	H9	108.783
C2	S1	C3	100.596	C2	C4	H10	110.080
C2	C4	H12	111.112	C2	C4	H13	111.112
C3	C5	H11	110.080	C3	C5	H14	111.112
C3	C5	H15	111.112	C4	C2	H6	110.351
C4	C2	H7	110.351	C5	C3	H8	110.351
C5	C3	H9	110.351	H6	C2	H7	108.063
H8	C3	H9	108.063	H10	C4	H12	108.136
H10	C4	H13	108.136	H11	C5	H14	108.136
H11	C5	H15	108.136	H12	C4	H13	108.158
H14	C5	H15	108.158

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

using model chemistry: HF/cc-pVTZ

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	AIM	ESP
1	S	-0.141	-0.379	-0.051	-0.367
2	C	-0.145	0.129	0.042	0.092
3	C	-0.145	0.129	0.042	0.092
4	C	-0.297	-0.070	0.180	-0.107
5	C	-0.297	-0.070	0.180	-0.107
6	H	0.102	0.019	-0.036	0.035
7	H	0.102	0.019	-0.036	0.031
8	H	0.102	0.019	-0.036	0.035
9	H	0.102	0.019	-0.036	0.031
10	H	0.102	0.003	-0.049	0.016
11	H	0.102	0.003	-0.049	0.016
12	H	0.104	0.045	-0.041	0.059
13	H	0.104	0.045	-0.041	0.057
14	H	0.104	0.045	-0.041	0.057
15	H	0.104	0.045	-0.041	0.059

	x	y	z	Total
	0.000	0.000	-1.751	1.751
CHELPG
AIM	0.000	0.000	-0.829	0.829
ESP	0.017	0.000	-1.666	1.667

<r²>	225.542
(<r²>)^1/2	15.018

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

using model chemistry: HF/cc-pVTZ

States and conformations

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