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	hartrees
Energy at 0K	-168.523948
Energy at 298.15K	-168.534595
Nuclear repulsion energy	166.416734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3027	33.96
2	A	3144	3022	37.69
3	A	3125	3003	75.95
4	A	3118	2997	35.28
5	A	3091	2971	6.61
6	A	3069	2950	11.32
7	A	3039	2921	27.28
8	A	3033	2915	54.55
9	A	3022	2905	23.57
10	A	2496	2399	32.80
11	A	1532	1473	10.66
12	A	1519	1460	9.60
13	A	1518	1459	8.53
14	A	1513	1454	16.15
15	A	1506	1447	2.91
16	A	1438	1382	22.92
17	A	1436	1380	4.52
18	A	1384	1331	2.10
19	A	1332	1280	11.93
20	A	1320	1269	1.22
21	A	1279	1230	2.11
22	A	1195	1149	2.10
23	A	1136	1092	6.45
24	A	1131	1087	10.41
25	A	1048	1008	0.54
26	A	1026	986	15.28
27	A	990	951	9.70
28	A	865	832	2.63
29	A	845	812	7.91
30	A	800	769	14.02
31	A	565	543	9.35
32	A	454	436	0.56
33	A	371	357	0.48
34	A	323	310	1.09
35	A	244	234	0.37
36	A	229	220	1.73
37	A	210	202	2.49
38	A	196	188	18.21
39	A	115	110	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	-0.710	1.874	-0.023
H2	-1.017	1.744	1.317
C3	-1.788	-0.768	-0.016
H4	-1.987	-0.736	1.064
H5	-1.697	-1.824	-0.309
C6	-0.495	-0.010	-0.360
H7	-0.331	-0.025	-1.445
C8	0.742	-0.589	0.360
H9	0.733	-1.680	0.202
H10	0.635	-0.432	1.444
C11	2.089	-0.019	-0.126
H12	2.237	-0.221	-1.196
H13	2.131	1.066	0.022
H14	2.925	-0.475	0.421
H15	-2.652	-0.338	-0.535

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3804	2.8539	3.1025	3.8383	1.9253	2.4024	2.8846	3.8422	3.0452	3.3806	3.8011	2.9544	4.3503	2.9878
H2	1.3804		2.9466	2.6751	3.9797	2.4813	3.3504	3.0744	4.0033	2.7342	3.8517	4.5564	3.4710	4.6110	3.2305
C3	2.8539	2.9466		1.0987	1.0997	1.5384	2.1724	2.5643	2.6897	2.8487	3.9505	4.2304	4.3279	4.7423	1.0952
H4	3.1025	2.6751	1.0987		1.7761	2.1867	3.0895	2.8226	3.0054	2.6668	4.3064	4.8185	4.6149	4.9608	1.7765
H5	3.8383	3.9797	1.0997	1.7761		2.1773	2.5286	2.8145	2.4872	3.2325	4.1981	4.3398	4.8082	4.8696	1.7806
C6	1.9253	2.4813	1.5384	2.1867	2.1773		1.0976	1.5438	2.1480	2.1693	2.5945	2.8650	2.8636	3.5384	2.1887
H7	2.4024	3.3504	2.1724	3.0895	2.5286	1.0976		2.1736	2.5656	3.0724	2.7556	2.5871	3.0664	3.7789	2.5128
C8	2.8846	3.0744	2.5643	2.8226	2.8145	1.5438	2.1736		1.1022	1.1006	1.5409	2.1887	2.1871	2.1866	3.5186
H9	3.8422	4.0033	2.6897	3.0054	2.4872	2.1480	2.5656	1.1022		1.7634	2.1690	2.5193	3.0868	2.5109	3.7146
H10	3.0452	2.7342	2.8487	2.6668	3.2325	2.1693	3.0724	1.1006	1.7634		2.1789	3.0949	2.5501	2.5084	3.8371
C11	3.3806	3.8517	3.9505	4.3064	4.1981	2.5945	2.7556	1.5409	2.1690	2.1789		1.0989	1.0960	1.0978	4.7689
H12	3.8011	4.5564	4.2304	4.8185	4.3398	2.8650	2.5871	2.1887	2.5193	3.0949	1.0989		1.7748	1.7752	4.9347
H13	2.9544	3.4710	4.3279	4.6149	4.8082	2.8636	3.0664	2.1871	3.0868	2.5501	1.0960	1.7748		1.7784	5.0160
H14	4.3503	4.6110	4.7423	4.9608	4.8696	3.5384	3.7789	2.1866	2.5109	2.5084	1.0978	1.7752	1.7784		5.6594
H15	2.9878	3.2305	1.0952	1.7765	1.7806	2.1887	2.5128	3.5186	3.7146	3.8371	4.7689	4.9347	5.0160	5.6594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.466	S1	C6	H7	101.736
S1	C6	C8	112.036	H2	S1	C6	95.877
C3	C6	H7	109.869	C3	C6	C8	112.604
H4	C3	H5	107.782	H4	C3	C6	110.939
H4	C3	H15	108.141	H5	C3	C6	110.133
H5	C3	H15	108.432	C6	C3	H15	111.300
C6	C8	H9	107.357	C6	C8	H10	109.085
C6	C8	C11	114.506	H7	C6	C8	109.586
C8	C11	H12	110.904	C8	C11	H13	110.949
C8	C11	H14	110.800	H9	C8	H10	106.357
H9	C8	C11	109.164	H10	C8	C11	110.029
H12	C11	H13	107.920	H12	C11	H14	107.828
H13	C11	H14	108.317

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

using model chemistry: B3LYP/LANL2DZ

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	-0.039
2	H	0.063
3	C	-0.602
4	H	0.196
5	H	0.197
6	C	-0.359
7	H	0.237
8	C	-0.264
9	H	0.179
10	H	0.185
11	C	-0.627
12	H	0.189
13	H	0.222
14	H	0.198
15	H	0.226

	x	y	z	Total
	0.072	-2.012	0.648	2.115
CHELPG
AIM
ESP

	x	y	z
x	8.030	-0.284	-0.376
y	-0.284	9.855	0.277
z	-0.376	0.277	7.712

<r²>	161.660
(<r²>)^1/2	12.715

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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