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	hartrees
Energy at 0K	-556.522875
Energy at 298.15K	-556.533422
Nuclear repulsion energy	233.990566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3047	3030	20.44
2	A	3042	3026	21.04
3	A	3022	3005	40.86
4	A	3012	2996	30.08
5	A	2972	2955	30.57
6	A	2961	2945	16.11
7	A	2954	2938	31.85
8	A	2952	2936	8.17
9	A	2930	2914	24.96
10	A	2577	2563	7.70
11	A	1473	1465	2.95
12	A	1461	1453	5.55
13	A	1459	1451	0.76
14	A	1455	1447	5.52
15	A	1440	1432	0.66
16	A	1374	1367	4.26
17	A	1374	1366	0.38
18	A	1335	1327	3.07
19	A	1291	1283	12.68
20	A	1271	1264	4.15
21	A	1235	1228	6.94
22	A	1144	1138	1.67
23	A	1087	1081	8.56
24	A	1081	1075	2.48
25	A	997	991	0.10
26	A	976	971	5.33
27	A	944	938	3.49
28	A	848	844	4.01
29	A	812	808	4.86
30	A	770	765	6.42
31	A	564	561	6.07
32	A	440	438	0.38
33	A	363	361	0.62
34	A	320	319	1.14
35	A	246	244	0.12
36	A	226	225	1.15
37	A	209	208	4.58
38	A	198	197	9.41
39	A	108	107	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	1.016	-1.213	-0.007
H2	1.240	-1.005	1.317
C3	1.194	1.605	-0.018
H4	1.396	1.655	1.065
H5	0.754	2.571	-0.321
C6	0.225	0.452	-0.345
H7	0.073	0.407	-1.437
C8	-1.148	0.622	0.346
H9	-1.484	1.659	0.158
H10	-1.011	0.541	1.439
C11	-2.240	-0.358	-0.123
H12	-2.424	-0.258	-1.206
H13	-1.949	-1.400	0.074
H14	-3.191	-0.161	0.396
H15	2.154	1.481	-0.537

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3592	2.8241	3.0857	3.8065	1.8747	2.3581	2.8594	3.8111	3.0459	3.3683	3.7659	2.9724	4.3549	2.9724
H2	1.3592		2.9318	2.6763	3.9628	2.4320	3.3077	3.0479	3.9818	2.7328	3.8210	4.5105	3.4458	4.6030	3.2329
C3	2.8241	2.9318		1.1024	1.1036	1.5405	2.1691	2.5662	2.6838	2.8491	3.9567	4.2389	4.3499	4.7450	1.0989
H4	3.0857	2.6763	1.1024		1.7803	2.1916	3.0929	2.8386	3.0192	2.6786	4.3225	4.8379	4.6380	4.9782	1.7807
H5	3.8065	3.9628	1.1036	1.7803		2.1838	2.5285	2.8046	2.4638	3.2150	4.1935	4.3459	4.8208	4.8520	1.7878
C6	1.8747	2.4320	1.5405	2.1916	2.1838		1.1038	1.5470	2.1514	2.1725	2.6046	2.8747	2.8877	3.5489	2.1944
H7	2.3581	3.3077	2.1691	3.0929	2.5285	1.1038		2.1722	2.5560	3.0769	2.7681	2.5942	3.1050	3.7863	2.5089
C8	2.8594	3.0479	2.5662	2.8386	2.8046	1.5470	2.1722		1.1062	1.1047	1.5401	2.1930	2.1921	2.1878	3.5251
H9	3.8111	3.9818	2.6838	3.0192	2.4638	2.1514	2.5560	1.1062		1.7653	2.1722	2.5329	3.0956	2.5065	3.7082
H10	3.0459	2.7328	2.8491	2.6786	3.2150	2.1725	3.0769	1.1047	1.7653		2.1818	3.1035	2.5524	2.5164	3.8482
C11	3.3683	3.8210	3.9567	4.3225	4.1935	2.6046	2.7681	1.5401	2.1722	2.1818		1.1028	1.0998	1.1011	4.7815
H12	3.7659	4.5105	4.2389	4.8379	4.3459	2.8747	2.5942	2.1930	2.5329	3.1035	1.1028		1.7799	1.7788	4.9426
H13	2.9724	3.4458	4.3499	4.6380	4.8208	2.8877	3.1050	2.1921	3.0956	2.5524	1.0998	1.7799		1.7835	5.0513
H14	4.3549	4.6030	4.7450	4.9782	4.8520	3.5489	3.7863	2.1878	2.5065	2.5164	1.1011	1.7788	1.7835		5.6689
H15	2.9724	3.2329	1.0989	1.7807	1.7878	2.1944	2.5089	3.5251	3.7082	3.8482	4.7815	4.9426	5.0513	5.6689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.194	S1	C6	H7	101.536
S1	C6	C8	113.024	H2	S1	C6	96.225
C3	C6	H7	109.113	C3	C6	C8	112.438
H4	C3	H5	107.611	H4	C3	C6	110.954
H4	C3	H15	107.980	H5	C3	C6	110.266
H5	C3	H15	108.518	C6	C3	H15	111.385
C6	C8	H9	107.188	C6	C8	H10	108.881
C6	C8	C11	115.067	H7	C6	C8	108.906
C8	C11	H12	111.071	C8	C11	H13	111.175
C8	C11	H14	110.758	H9	C8	H10	105.968
H9	C8	C11	109.239	H10	C8	C11	110.075
H12	C11	H13	107.816	H12	C11	H14	107.624
H13	C11	H14	108.255

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

using model chemistry: BLYP/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	-0.293
2	H	0.142
3	C	-0.352
4	H	0.104
5	H	0.100
6	C	0.076
7	H	0.093
8	C	-0.120
9	H	0.081
10	H	0.082
11	C	-0.351
12	H	0.097
13	H	0.130
14	H	0.095
15	H	0.117

	x	y	z	Total
	-0.627	1.560	0.439	1.738
CHELPG
AIM
ESP

	x	y	z
x	10.192	-0.391	0.157
y	-0.391	10.188	-0.135
z	0.157	-0.135	8.282

<r²>	192.584
(<r²>)^1/2	13.877

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

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

States and conformations

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