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	hartrees
Energy at 0K	-548.397640
Energy at 298.15K	-548.408163
Nuclear repulsion energy	237.890023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3110	0.23
2	A	3466	3103	0.07
3	A	3454	3093	0.36
4	A	3443	3083	3.96
5	A	3418	3061	1.35
6	A	3351	3001	0.61
7	A	3312	2966	2.30
8	A	3287	2944	1.28
9	A	3281	2938	7.34
10	A	2940	2633	21.98
11	A	1660	1487	6.65
12	A	1645	1473	3.07
13	A	1638	1467	7.99
14	A	1630	1460	4.31
15	A	1626	1456	1.76
16	A	1524	1365	3.68
17	A	1505	1348	11.60
18	A	1466	1313	1.44
19	A	1416	1268	8.54
20	A	1389	1244	3.32
21	A	1353	1212	0.15
22	A	1268	1135	0.49
23	A	1206	1080	12.43
24	A	1191	1067	7.47
25	A	1124	1007	2.11
26	A	1073	961	17.24
27	A	1048	939	5.92
28	A	992	889	8.46
29	A	932	834	3.34
30	A	851	762	12.17
31	A	722	647	0.56
32	A	467	418	0.21
33	A	393	352	0.62
34	A	325	291	4.29
35	A	262	235	13.26
36	A	252	225	2.56
37	A	225	202	0.12
38	A	200	179	0.67
39	A	126	113	0.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.797	-1.287	0.001
H2	0.939	-1.035	1.335
C3	1.381	1.448	0.010
H4	1.547	1.440	1.099
H5	1.070	2.463	-0.283
C6	0.294	0.424	-0.374
H7	0.152	0.452	-1.471
C8	-1.056	0.790	0.297
H9	-1.329	1.821	0.011
H10	-0.920	0.779	1.393
C11	-2.164	-0.195	-0.099
H12	-2.442	-0.063	-1.156
H13	-1.767	-1.216	0.031
H14	-3.062	-0.064	0.522
H15	2.334	1.215	-0.489

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3650	2.7966	3.0340	3.7709	1.8221	2.3673	2.7996	3.7661	3.0258	3.1578	3.6508	2.5656	4.0817	2.9766
H2	1.3650		2.8487	2.5596	3.8563	2.3374	3.2710	2.8966	3.8802	2.5981	3.5203	4.3104	3.0096	4.1968	3.2143
C3	2.7966	2.8487		1.1014	1.1015	1.5419	2.1668	2.5405	2.7352	2.7668	3.9083	4.2730	4.1241	4.7205	1.1004
H4	3.0340	2.5596	1.1014		1.7838	2.1842	3.0861	2.8001	3.0979	2.5707	4.2280	4.8222	4.3793	4.8818	1.7861
H5	3.7709	3.8563	1.1015	1.7838		2.1841	2.5102	2.7667	2.5001	3.0991	4.1897	4.4137	4.6567	4.9093	1.7885
C6	1.8221	2.3374	1.5419	2.1842	2.1841		1.1062	1.5516	2.1762	2.1732	2.5494	2.8872	2.6650	3.5073	2.1907
H7	2.3673	3.2710	2.1668	3.0861	2.5102	1.1062		2.1673	2.5027	3.0752	2.7677	2.6634	2.9527	3.8159	2.5114
C8	2.7996	2.8966	2.5405	2.8001	2.7667	1.5516	2.1673		1.1044	1.1049	1.5341	2.1815	2.1451	2.1913	3.5055
H9	3.7661	3.8802	2.7352	3.0979	2.5001	2.1762	2.5027	1.1044		1.7791	2.1849	2.4806	3.0692	2.6111	3.7458
H10	3.0258	2.5981	2.7668	2.5707	3.0991	2.1732	3.0752	1.1049	1.7791		2.1730	3.0858	2.5599	2.4609	3.7840
C11	3.1578	3.5203	3.9083	4.2280	4.1897	2.5494	2.7677	1.5341	2.1849	2.1730		1.1001	1.1037	1.0995	4.7293
H12	3.6508	4.3104	4.2730	4.8222	4.4137	2.8872	2.6634	2.1815	2.4806	3.0858	1.1001		1.7866	1.7879	4.9889
H13	2.5656	3.0096	4.1241	4.3793	4.6567	2.6650	2.9527	2.1451	3.0692	2.5599	1.1037	1.7866		1.8014	4.7956
H14	4.0817	4.1968	4.7205	4.8818	4.9093	3.5073	3.8159	2.1913	2.6111	2.4609	1.0995	1.7879	1.8014		5.6362
H15	2.9766	3.2143	1.1004	1.7861	1.7885	2.1907	2.5114	3.5055	3.7458	3.7840	4.7293	4.9889	4.7956	5.6362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	112.205	S1	C6	H7	105.249
S1	C6	C8	111.913	H2	S1	C6	93.225
C3	C6	H7	108.704	C3	C6	C8	110.418
H4	C3	H5	108.145	H4	C3	C6	110.337
H4	C3	H15	108.426	H5	C3	C6	110.318
H5	C3	H15	108.632	C6	C3	H15	110.906
C6	C8	H9	108.873	C6	C8	H10	108.617
C6	C8	C11	111.421	H7	C6	C8	108.095
C8	C11	H12	110.739	C8	C11	H13	107.708
C8	C11	H14	111.556	H9	C8	H10	107.271
H9	C8	C11	110.754	H10	C8	C11	109.789
H12	C11	H13	108.332	H12	C11	H14	108.748
H13	C11	H14	109.700

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

using model chemistry: LSDA/STO-3G

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	0.054
2	H	0.003
3	C	-0.278
4	H	0.089
5	H	0.094
6	C	-0.150
7	H	0.096
8	C	-0.173
9	H	0.089
10	H	0.084
11	C	-0.280
12	H	0.089
13	H	0.096
14	H	0.091
15	H	0.096

	x	y	z	Total
	-0.033	0.893	0.515	1.031
CHELPG
AIM
ESP

	x	y	z
x	3.922	-0.300	0.216
y	-0.300	4.549	-0.227
z	0.216	-0.227	4.092

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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