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	hartrees
Energy at 0K	-556.663736
Energy at 298.15K	-556.674452
Nuclear repulsion energy	236.046346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3015	19.21
2	A	3121	3012	19.39
3	A	3100	2992	38.32
4	A	3091	2983	28.18
5	A	3051	2944	23.87
6	A	3035	2929	15.72
7	A	3033	2927	12.62
8	A	3028	2922	27.39
9	A	3010	2904	21.86
10	A	2664	2571	5.46
11	A	1509	1456	3.63
12	A	1497	1445	6.61
13	A	1496	1443	1.25
14	A	1492	1439	6.24
15	A	1478	1427	0.82
16	A	1413	1363	6.58
17	A	1411	1362	0.10
18	A	1378	1330	2.16
19	A	1328	1282	12.96
20	A	1307	1262	2.82
21	A	1272	1228	5.63
22	A	1181	1140	1.47
23	A	1120	1081	9.68
24	A	1119	1080	1.52
25	A	1032	996	0.07
26	A	1007	972	6.21
27	A	972	938	2.96
28	A	876	845	4.89
29	A	846	816	4.53
30	A	790	763	6.49
31	A	599	578	5.05
32	A	454	438	0.39
33	A	374	361	0.72
34	A	331	319	1.13
35	A	253	244	0.13
36	A	231	223	0.87
37	A	216	209	3.50
38	A	201	194	11.83
39	A	110	106	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.997	-1.206	-0.007
H2	1.217	-1.006	1.308
C3	1.197	1.583	-0.017
H4	1.396	1.628	1.060
H5	0.766	2.546	-0.316
C6	0.229	0.444	-0.344
H7	0.076	0.405	-1.429
C8	-1.134	0.625	0.342
H9	-1.461	1.656	0.150
H10	-0.997	0.547	1.428
C11	-2.222	-0.344	-0.121
H12	-2.404	-0.247	-1.197
H13	-1.939	-1.381	0.078
H14	-3.166	-0.142	0.394
H15	2.151	1.453	-0.531

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3480	2.7958	3.0547	3.7714	1.8504	2.3380	2.8303	3.7756	3.0180	3.3343	3.7287	2.9423	4.3154	2.9464
H2	1.3480		2.9085	2.6527	3.9318	2.4097	3.2843	3.0197	3.9496	2.7073	3.7825	4.4681	3.4078	4.5597	3.2107
C3	2.7958	2.9085		1.0957	1.0965	1.5299	2.1536	2.5450	2.6638	2.8236	3.9261	4.2080	4.3159	4.7095	1.0923
H4	3.0547	2.6527	1.0957		1.7695	2.1761	3.0715	2.8148	2.9984	2.6518	4.2870	4.8014	4.5985	4.9389	1.7699
H5	3.7714	3.9318	1.0965	1.7695		2.1697	2.5094	2.7808	2.4432	3.1854	4.1619	4.3158	4.7848	4.8161	1.7770
C6	1.8504	2.4097	1.5299	2.1761	2.1697		1.0970	1.5361	2.1378	2.1574	2.5846	2.8530	2.8652	3.5237	2.1796
H7	2.3380	3.2843	2.1536	3.0715	2.5094	1.0970		2.1559	2.5342	3.0557	2.7489	2.5750	3.0860	3.7601	2.4926
C8	2.8303	3.0197	2.5450	2.8148	2.7808	1.5361	2.1559		1.0989	1.0979	1.5290	2.1776	2.1775	2.1731	3.4988
H9	3.7756	3.9496	2.6638	2.9984	2.4432	2.1378	2.5342	1.0989		1.7544	2.1575	2.5153	3.0755	2.4904	3.6817
H10	3.0180	2.7073	2.8236	2.6518	3.1854	2.1574	3.0557	1.0979	1.7544		2.1670	3.0828	2.5357	2.4998	3.8177
C11	3.3343	3.7825	3.9261	4.2870	4.1619	2.5846	2.7489	1.5290	2.1575	2.1670		1.0960	1.0931	1.0943	4.7467
H12	3.7287	4.4681	4.2080	4.8014	4.3158	2.8530	2.5750	2.1776	2.5153	3.0828	1.0960		1.7688	1.7679	4.9081
H13	2.9423	3.4078	4.3159	4.5985	4.7848	2.8652	3.0860	2.1775	3.0755	2.5357	1.0931	1.7688		1.7722	5.0140
H14	4.3154	4.5597	4.7095	4.9389	4.8161	3.5237	3.7601	2.1731	2.4904	2.4998	1.0943	1.7679	1.7722		5.6287
H15	2.9464	3.2107	1.0923	1.7699	1.7770	2.1796	2.4926	3.4988	3.6817	3.8177	4.7467	4.9081	5.0140	5.6287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.253	S1	C6	H7	101.926
S1	C6	C8	113.066	H2	S1	C6	96.507
C3	C6	H7	109.022	C3	C6	C8	112.212
H4	C3	H5	107.647	H4	C3	C6	110.866
H4	C3	H15	107.982	H5	C3	C6	110.313
H5	C3	H15	108.558	C6	C3	H15	111.353
C6	C8	H9	107.277	C6	C8	H10	108.841
C6	C8	C11	114.965	H7	C6	C8	108.778
C8	C11	H12	111.034	C8	C11	H13	111.202
C8	C11	H14	110.775	H9	C8	H10	105.998
H9	C8	C11	109.272	H10	C8	C11	110.078
H12	C11	H13	107.810	H12	C11	H14	107.639
H13	C11	H14	108.239

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: B3LYP/6-31G(2df,p)

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	S	-0.290
2	H	0.151
3	C	-0.387
4	H	0.118
5	H	0.115
6	C	0.030
7	H	0.113
8	C	-0.156
9	H	0.098
10	H	0.098
11	C	-0.388
12	H	0.112
13	H	0.144
14	H	0.111
15	H	0.132

	x	y	z	Total
	-0.618	1.574	0.456	1.752
CHELPG
AIM
ESP

	x	y	z
x	9.833	-0.378	0.152
y	-0.378	9.848	-0.139
z	0.152	-0.139	8.114

<r²>	189.501
(<r²>)^1/2	13.766

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)