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	hartrees
Energy at 0K	-517.283966
Energy at 298.15K	-517.292368
HF Energy	-517.283966
Nuclear repulsion energy	168.961207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3023	7.89
2	A'	3153	3003	24.50
3	A'	3073	2928	24.33
4	A'	3071	2925	17.70
5	A'	3067	2921	54.15
6	A'	1519	1447	3.96
7	A'	1508	1437	0.92
8	A'	1499	1428	14.32
9	A'	1435	1367	6.66
10	A'	1385	1320	1.77
11	A'	1328	1265	27.08
12	A'	1107	1055	3.29
13	A'	1016	968	2.27
14	A'	984	937	6.59
15	A'	752	716	0.98
16	A'	702	669	0.86
17	A'	357	340	1.19
18	A'	204	195	0.65
19	A"	3160	3010	9.74
20	A"	3157	3007	31.74
21	A"	3122	2974	9.41
22	A"	1502	1431	11.49
23	A"	1479	1409	10.53
24	A"	1280	1220	0.00
25	A"	1068	1018	0.05
26	A"	992	945	2.96
27	A"	809	771	3.59
28	A"	242	231	0.11
29	A"	177	168	0.41
30	A"	89	85	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.612	-1.347	0.000
H2	1.689	-2.436	0.000
H3	2.116	-0.962	0.884
H4	2.116	-0.962	-0.884
C5	0.135	-0.917	0.000
H6	-0.347	-1.347	-0.894
H7	-0.347	-1.347	0.894
S8	0.000	0.714	0.000
C9	-1.611	0.997	0.000
H10	-2.122	0.584	-0.878
H11	-2.122	0.584	0.878
H12	-1.800	2.071	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0916	1.0881	1.0881	1.5381	2.1531	2.1531	2.6159	3.9851	4.2947	4.2947	4.8297
H2	1.0916		1.7709	1.7709	2.1727	2.4753	2.4753	3.5734	4.7615	4.9412	4.9412	5.6997
H3	1.0881	1.7709		1.7685	2.1698	3.0620	2.4927	2.8402	4.3024	4.8436	4.5116	5.0319
H4	1.0881	1.7709	1.7685		2.1698	2.4927	3.0620	2.8402	4.3024	4.5116	4.8436	5.0319
C5	1.5381	2.1727	2.1698	2.1698		1.1032	1.1032	1.6360	2.5908	2.8497	2.8497	3.5603
H6	2.1531	2.4753	3.0620	2.4927	1.1032		1.7882	2.2731	2.8096	2.6237	3.1662	3.8211
H7	2.1531	2.4753	2.4927	3.0620	1.1032	1.7882		2.2731	2.8096	3.1662	2.6237	3.8211
S8	2.6159	3.5734	2.8402	2.8402	1.6360	2.2731	2.2731		1.6359	2.3006	2.3006	2.2548
C9	3.9851	4.7615	4.3024	4.3024	2.5908	2.8096	2.8096	1.6359		1.0970	1.0970	1.0911
H10	4.2947	4.9412	4.8436	4.5116	2.8497	2.6237	3.1662	2.3006	1.0970		1.7568	1.7573
H11	4.2947	4.9412	4.5116	4.8436	2.8497	3.1662	2.6237	2.3006	1.0970	1.7568		1.7573
H12	4.8297	5.6997	5.0319	5.0319	3.5603	3.8211	3.8211	2.2548	1.0911	1.7573	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.077	C1	C5	H7	108.077
C1	C5	S8	110.967	H2	C1	H3	108.668
H2	C1	H4	108.668	H2	C1	C5	110.269
H3	C1	H4	108.708	H3	C1	C5	110.241
H4	C1	C5	110.241	C5	S8	C9	104.713
H6	C5	H7	108.288	H6	C5	S8	110.663
H7	C5	S8	110.663	S8	C9	H10	113.191
S8	C9	H11	113.191	S8	C9	H12	109.943
H10	C9	H11	106.397	H10	C9	H12	106.860
H11	C9	H12	106.860

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

using model chemistry: wB97X-D/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
1	C	-0.611
2	H	0.165
3	H	0.174
4	H	0.174
5	C	-0.270
6	H	0.176
7	H	0.176
8	S	0.008
9	C	-0.545
10	H	0.181
11	H	0.181
12	H	0.190

	x	y	z	Total
	-1.101	-1.418	0.000	1.796
CHELPG
AIM
ESP

	x	y	z
x	8.992	-1.047	0.000
y	-1.047	8.498	0.000
z	0.000	0.000	7.034

<r²>	138.510
(<r²>)^1/2	11.769

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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