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	hartrees
Energy at 0K	-513.169219
Energy at 298.15K	-513.177634
Nuclear repulsion energy	165.825471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3017	4.04
2	A'	3267	2959	32.62
3	A'	3249	2942	6.84
4	A'	3235	2929	26.99
5	A'	3205	2903	23.94
6	A'	1673	1515	3.88
7	A'	1650	1494	3.98
8	A'	1643	1488	13.74
9	A'	1580	1430	7.24
10	A'	1503	1361	4.18
11	A'	1426	1292	42.08
12	A'	1189	1077	4.09
13	A'	1072	970	11.15
14	A'	1027	930	3.34
15	A'	705	638	6.48
16	A'	672	608	3.39
17	A'	361	327	1.97
18	A'	197	179	0.80
19	A"	3325	3012	9.49
20	A"	3313	3000	25.08
21	A"	3273	2964	7.48
22	A"	1667	1510	9.49
23	A"	1644	1489	12.98
24	A"	1405	1272	0.10
25	A"	1149	1041	0.21
26	A"	1058	958	4.35
27	A"	865	784	5.29
28	A"	253	230	0.14
29	A"	157	142	0.41
30	A"	74	67	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	1.756	-1.343	0.000
H2	1.918	-2.415	0.000
H3	2.230	-0.924	0.879
H4	2.230	-0.924	-0.879
C5	0.254	-1.041	0.000
H6	-0.225	-1.438	-0.883
H7	-0.225	-1.438	0.883
S8	0.000	0.832	0.000
C9	-1.884	0.894	0.000
H10	-2.263	0.413	-0.889
H11	-2.263	0.413	0.889
H12	-2.157	1.937	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0845	1.0828	1.0828	1.5325	2.1708	2.1708	2.7956	4.2725	4.4746	4.4746	5.1062
H2	1.0845		1.7586	1.7586	2.1584	2.5151	2.5151	3.7717	5.0405	5.1250	5.1250	5.9626
H3	1.0828	1.7586		1.7584	2.1660	3.0648	2.5078	2.9717	4.5829	5.0094	4.6871	5.3111
H4	1.0828	1.7586	1.7584		2.1660	2.5078	3.0648	2.9717	4.5829	4.6871	5.0094	5.3111
C5	1.5325	2.1584	2.1660	2.1660		1.0796	1.0796	1.8906	2.8834	3.0389	3.0389	3.8319
H6	2.1708	2.5151	3.0648	2.5078	1.0796		1.7653	2.4464	2.9950	2.7529	3.2735	3.9884
H7	2.1708	2.5151	2.5078	3.0648	1.0796	1.7653		2.4464	2.9950	3.2735	2.7529	3.9884
S8	2.7956	3.7717	2.9717	2.9717	1.8906	2.4464	2.4464		1.8853	2.4668	2.4668	2.4237
C9	4.2725	5.0405	4.5829	4.5829	2.8834	2.9950	2.9950	1.8853		1.0789	1.0789	1.0788
H10	4.4746	5.1250	5.0094	4.6871	3.0389	2.7529	3.2735	2.4668	1.0789		1.7772	1.7678
H11	4.4746	5.1250	4.6871	5.0094	3.0389	3.2735	2.7529	2.4668	1.0789	1.7772		1.7678
H12	5.1062	5.9626	5.3111	5.3111	3.8319	3.9884	3.9884	2.4237	1.0788	1.7678	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.229	C1	C5	H7	111.229
C1	C5	S8	109.061	H2	C1	H3	108.469
H2	C1	H4	108.469	H2	C1	C5	109.944
H3	C1	H4	108.578	H3	C1	C5	110.658
H4	C1	C5	110.658	C5	S8	C9	99.571
H6	C5	H7	109.682	H6	C5	S8	107.756
H7	C5	S8	107.756	S8	C9	H10	109.636
S8	C9	H11	109.636	S8	C9	H12	106.515
H10	C9	H11	110.895	H10	C9	H12	110.030
H11	C9	H12	110.030

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.596	-0.245	-0.295
2	H	0.215	0.052	0.076
3	H	0.224	0.097	0.117
4	H	0.224	0.097	0.117
5	C	-0.664	0.039	-0.069
6	H	0.241	0.077	0.115
7	H	0.241	0.077	0.115
8	S	0.243	-0.322	-0.272
9	C	-0.843	-0.143	-0.347
10	H	0.234	0.071	0.131
11	H	0.234	0.071	0.131
12	H	0.247	0.127	0.181

	x	y	z	Total
	-1.169	-1.683	0.000	2.049
CHELPG	-1.194	-1.577	0.000	1.978
AIM
ESP	-1.189	-1.639	0.000	2.025

	x	y	z
x	8.115	-1.386	0.000
y	-1.386	7.626	0.000
z	0.000	0.000	5.049

<r²>	143.780
(<r²>)^1/2	11.991

All results from a given calculation for CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)