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	hartrees
Energy at 0K	-554.718759
Energy at 298.15K	-554.729795
Nuclear repulsion energy	234.707925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	2974	46.53
2	A	3302	2973	55.35
3	A	3282	2955	76.33
4	A	3270	2945	48.11
5	A	3262	2937	10.70
6	A	3233	2911	16.26
7	A	3201	2882	36.39
8	A	3194	2876	83.44
9	A	3186	2869	23.12
10	A	2661	2396	26.90
11	A	1657	1492	9.14
12	A	1647	1483	6.14
13	A	1645	1482	12.35
14	A	1643	1480	8.76
15	A	1638	1475	3.28
16	A	1571	1414	12.33
17	A	1568	1412	3.54
18	A	1522	1370	2.33
19	A	1458	1313	12.62
20	A	1444	1300	4.25
21	A	1397	1258	4.47
22	A	1303	1173	1.56
23	A	1236	1113	16.49
24	A	1224	1102	2.05
25	A	1123	1011	6.03
26	A	1114	1003	4.20
27	A	1067	960	5.95
28	A	940	846	4.70
29	A	913	822	9.32
30	A	870	783	10.59
31	A	614	553	16.15
32	A	487	439	0.72
33	A	400	361	0.95
34	A	352	317	0.98
35	A	265	238	0.32
36	A	245	221	0.46
37	A	227	204	1.08
38	A	209	188	27.31
39	A	114	103	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	1.041	-1.200	-0.009
H2	1.273	-1.024	1.312
C3	1.151	1.627	-0.014
H4	1.351	1.667	1.051
H5	0.703	2.572	-0.306
C6	0.205	0.469	-0.354
H7	0.052	0.427	-1.424
C8	-1.154	0.600	0.355
H9	-1.511	1.613	0.187
H10	-1.010	0.499	1.427
C11	-2.223	-0.391	-0.125
H12	-2.408	-0.276	-1.189
H13	-1.921	-1.415	0.053
H14	-3.160	-0.219	0.395
H15	2.096	1.523	-0.531

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3532	2.8282	3.0724	3.7978	1.8981	2.3715	2.8615	3.8031	3.0261	3.3654	3.7609	2.9711	4.3332	2.9658
H2	1.3532		2.9665	2.7050	3.9839	2.4791	3.3288	3.0728	3.9966	2.7471	3.8330	4.5131	3.4558	4.5981	3.2499
C3	2.8282	2.9665		1.0852	1.0858	1.5333	2.1521	2.5502	2.6700	2.8325	3.9336	4.2036	4.3240	4.7076	1.0820
H4	3.0724	2.7050	1.0852		1.7551	2.1736	3.0579	2.8106	2.9908	2.6618	4.2897	4.7886	4.6053	4.9338	1.7550
H5	3.7978	3.9839	1.0858	1.7551		2.1613	2.5042	2.7877	2.4624	3.1993	4.1685	4.3093	4.7864	4.8168	1.7584
C6	1.8981	2.4791	1.5333	2.1736	2.1613		1.0816	1.5375	2.1316	2.1559	2.5861	2.8426	2.8696	3.5148	2.1726
H7	2.3715	3.3288	2.1521	3.0579	2.5042	1.0816		2.1558	2.5384	3.0432	2.7452	2.5701	3.0773	3.7475	2.4848
C8	2.8615	3.0728	2.5502	2.8106	2.7877	1.5375	2.1558		1.0875	1.0864	1.5354	2.1736	2.1774	2.1674	3.4927
H9	3.8031	3.9966	2.6700	2.9908	2.4624	2.1316	2.5384	1.0875		1.7410	2.1499	2.5031	3.0588	2.4736	3.6792
H10	3.0261	2.7471	2.8325	2.6618	3.1993	2.1559	3.0432	1.0864	1.7410		2.1616	3.0655	2.5261	2.4903	3.8125
C11	3.3654	3.8330	3.9336	4.2897	4.1685	2.5861	2.7452	1.5354	2.1499	2.1616		1.0858	1.0823	1.0849	4.7423
H12	3.7609	4.5131	4.2036	4.7886	4.3093	2.8426	2.5701	2.1736	2.5031	3.0655	1.0858		1.7540	1.7538	4.8950
H13	2.9711	3.4558	4.3240	4.6053	4.7864	2.8696	3.0773	2.1774	3.0588	2.5261	1.0823	1.7540		1.7557	5.0113
H14	4.3332	4.5981	4.7076	4.9338	4.8168	3.5148	3.7475	2.1674	2.4736	2.4903	1.0849	1.7538	1.7557		5.6143
H15	2.9658	3.2499	1.0820	1.7550	1.7584	2.1726	2.4848	3.4927	3.6792	3.8125	4.7423	4.8950	5.0113	5.6143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.567	S1	C6	H7	101.968
S1	C6	C8	112.375	H2	S1	C6	97.965
C3	C6	H7	109.564	C3	C6	C8	112.292
H4	C3	H5	107.881	H4	C3	C6	111.062
H4	C3	H15	108.150	H5	C3	C6	110.046
H5	C3	H15	108.415	C6	C3	H15	111.180
C6	C8	H9	107.353	C6	C8	H10	109.295
C6	C8	C11	114.621	H7	C6	C8	109.568
C8	C11	H12	110.877	C8	C11	H13	111.394
C8	C11	H14	110.441	H9	C8	H10	106.430
H9	C8	C11	108.908	H10	C8	C11	109.891
H12	C11	H13	107.994	H12	C11	H14	107.789
H13	C11	H14	108.219

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

using model chemistry: HF/SDD

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	-0.053
2	H	0.058
3	C	-0.527
4	H	0.172
5	H	0.175
6	C	-0.345
7	H	0.229
8	C	-0.224
9	H	0.163
10	H	0.162
11	C	-0.564
12	H	0.166
13	H	0.201
14	H	0.179
15	H	0.208

	x	y	z	Total
	-0.831	2.009	0.697	2.283
CHELPG
AIM
ESP

	x	y	z
x	8.112	-0.784	0.441
y	-0.784	9.029	-0.272
z	0.441	-0.272	7.559

<r²>	192.346
(<r²>)^1/2	13.869

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

using model chemistry: HF/SDD

States and conformations

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