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	hartrees
Energy at 0K	-553.834233
Energy at 298.15K	-553.845150
Nuclear repulsion energy	236.589917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3018	14.94
2	A	3141	3013	17.76
3	A	3126	2999	35.16
4	A	3118	2991	19.95
5	A	3086	2961	9.05
6	A	3067	2942	3.56
7	A	3055	2931	19.87
8	A	3049	2925	28.66
9	A	3040	2917	10.18
10	A	2690	2580	12.41
11	A	1567	1503	7.74
12	A	1556	1493	13.89
13	A	1554	1491	3.44
14	A	1550	1488	13.03
15	A	1534	1471	3.31
16	A	1456	1396	8.12
17	A	1453	1394	19.75
18	A	1389	1333	1.61
19	A	1363	1308	7.99
20	A	1340	1285	0.51
21	A	1305	1252	2.09
22	A	1205	1156	1.13
23	A	1153	1106	11.25
24	A	1125	1079	4.29
25	A	1039	997	2.08
26	A	1034	992	13.22
27	A	997	957	5.25
28	A	912	875	7.95
29	A	856	821	4.48
30	A	818	785	11.69
31	A	614	590	4.62
32	A	464	445	0.31
33	A	385	370	1.00
34	A	336	323	1.72
35	A	262	251	5.41
36	A	255	245	15.51
37	A	234	224	1.86
38	A	226	217	0.47
39	A	122	117	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.944	-1.227	-0.004
H2	1.107	-1.014	1.318
C3	1.251	1.546	-0.009
H4	1.433	1.564	1.073
H5	0.852	2.525	-0.307
C6	0.243	0.440	-0.360
H7	0.083	0.426	-1.447
C8	-1.112	0.669	0.339
H9	-1.425	1.702	0.128
H10	-0.965	0.591	1.425
C11	-2.208	-0.304	-0.119
H12	-2.401	-0.188	-1.193
H13	-1.895	-1.338	0.065
H14	-3.144	-0.117	0.420
H15	2.205	1.381	-0.518

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3490	2.7904	3.0317	3.7657	1.8431	2.3572	2.8173	3.7693	2.9986	3.2860	3.6986	2.8421	4.2569	2.9425
H2	1.3490		2.8876	2.6105	3.9029	2.3827	3.2816	2.9523	3.8996	2.6234	3.6823	4.3926	3.2698	4.4367	3.2116
C3	2.7904	2.8876		1.0975	1.0980	1.5368	2.1647	2.5443	2.6835	2.8076	3.9243	4.2124	4.2689	4.7184	1.0945
H4	3.0317	2.6105	1.0975		1.7787	2.1752	3.0769	2.7956	3.0126	2.6118	4.2621	4.7854	4.5293	4.9189	1.7786
H5	3.7657	3.9029	1.0980	1.7787		2.1729	2.5096	2.7788	2.4598	3.1698	4.1722	4.3279	4.7553	4.8454	1.7846
C6	1.8431	2.3827	1.5368	2.1752	2.1729		1.0988	1.5419	2.1479	2.1614	2.5732	2.8426	2.8137	3.5203	2.1816
H7	2.3572	3.2816	2.1647	3.0769	2.5096	1.0988		2.1623	2.5262	3.0622	2.7470	2.5713	3.0516	3.7675	2.5056
C8	2.8173	2.9523	2.5443	2.7956	2.7788	1.5419	2.1623		1.1002	1.0995	1.5354	2.1774	2.1715	2.1800	3.4994
H9	3.7693	3.8996	2.6835	3.0126	2.4598	2.1479	2.5262	1.1002		1.7695	2.1681	2.5040	3.0770	2.5199	3.7010
H10	2.9986	2.6234	2.8076	2.6118	3.1698	2.1614	3.0622	1.0995	1.7695		2.1750	3.0860	2.5368	2.5015	3.8021
C11	3.2860	3.6823	3.9243	4.2621	4.1722	2.5732	2.7470	1.5354	2.1681	2.1750		1.0973	1.0953	1.0962	4.7410
H12	3.6986	4.3926	4.2124	4.7854	4.3279	2.8426	2.5713	2.1774	2.5040	3.0860	1.0973		1.7776	1.7773	4.9126
H13	2.8421	3.2698	4.2689	4.5293	4.7553	2.8137	3.0516	2.1715	3.0770	2.5368	1.0953	1.7776		1.7821	4.9547
H14	4.2569	4.4367	4.7184	4.9189	4.8454	3.5203	3.7675	2.1800	2.5199	2.5015	1.0962	1.7773	1.7821		5.6336
H15	2.9425	3.2116	1.0945	1.7786	1.7846	2.1816	2.5056	3.4994	3.7010	3.8021	4.7410	4.9126	4.9547	5.6336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.974	S1	C6	H7	103.593
S1	C6	C8	112.367	H2	S1	C6	95.315
C3	C6	H7	109.315	C3	C6	C8	111.470
H4	C3	H5	108.227	H4	C3	C6	110.215
H4	C3	H15	108.476	H5	C3	C6	109.994
H5	C3	H15	108.971	C6	C3	H15	110.896
C6	C8	H9	107.592	C6	C8	H10	108.673
C6	C8	C11	113.481	H7	C6	C8	108.778
C8	C11	H12	110.486	C8	C11	H13	110.140
C8	C11	H14	110.760	H9	C8	H10	107.110
H9	C8	C11	109.590	H10	C8	C11	110.169
H12	C11	H13	108.333	H12	C11	H14	108.237
H13	C11	H14	108.816

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

using model chemistry: B3PW91/3-21G*

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	-0.065
2	H	0.132
3	C	-0.599
4	H	0.211
5	H	0.215
6	C	-0.431
7	H	0.252
8	C	-0.412
9	H	0.219
10	H	0.212
11	C	-0.619
12	H	0.206
13	H	0.239
14	H	0.209
15	H	0.231

	x	y	z	Total
	-0.583	1.658	0.575	1.849
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	187.782
(<r²>)^1/2	13.703

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

using model chemistry: B3PW91/3-21G*

States and conformations

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