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	hartrees
Energy at 0K	-556.426992
Energy at 298.15K
HF Energy	-556.137616
Nuclear repulsion energy	223.641202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3124	34.51
2	A'	3073	3073	34.39
3	A'	3051	3051	37.80
4	A'	3045	3045	22.53
5	A'	3037	3037	3.64
6	A'	2720	2720	4.65
7	A'	1524	1524	6.30
8	A'	1511	1511	1.66
9	A'	1501	1501	0.48
10	A'	1498	1498	1.97
11	A'	1425	1425	2.07
12	A'	1404	1404	3.26
13	A'	1346	1346	6.31
14	A'	1262	1262	20.54
15	A'	1143	1143	1.49
16	A'	1079	1079	0.41
17	A'	1042	1042	0.08
18	A'	935	935	1.75
19	A'	856	856	0.74
20	A'	754	754	3.19
21	A'	392	392	0.69
22	A'	322	322	0.69
23	A'	153	153	1.16
24	A"	3127	3127	35.99
25	A"	3119	3119	31.97
26	A"	3086	3086	15.00
27	A"	3064	3064	1.28
28	A"	1513	1513	7.26
29	A"	1343	1343	0.30
30	A"	1317	1317	0.75
31	A"	1241	1241	0.47
32	A"	1083	1083	1.28
33	A"	934	934	1.40
34	A"	799	799	0.01
35	A"	746	746	3.11
36	A"	247	247	0.04
37	A"	190	190	13.38
38	A"	111	111	0.90
39	A"	93	93	3.01

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.847	0.000
C2	-0.234	-0.987	0.000
C3	0.000	0.519	0.000
C4	-1.307	1.310	0.000
C5	-1.078	2.818	0.000
H6	0.902	-3.097	0.000
H7	-0.796	-1.281	0.884
H8	-0.796	-1.281	-0.884
H9	0.593	0.792	-0.876
H10	0.593	0.792	0.876
H11	-1.898	1.029	0.875
H12	-1.898	1.029	-0.875
H13	-2.021	3.363	0.000
H14	-0.514	3.128	0.880
H15	-0.514	3.128	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8278	2.7383	4.1445	5.2723	1.3377	2.4152	2.4152	2.8901	2.8901	4.4467	4.4467	6.2209	5.3949	5.3949
C2	1.8278		1.5235	2.5345	3.8971	2.3968	1.0883	1.0883	2.1484	2.1484	2.7561	2.7561	4.7021	4.2167	4.2167
C3	2.7383	1.5235		1.5274	2.5393	3.7268	2.1575	2.1575	1.0924	1.0924	2.1511	2.1511	3.4887	2.8008	2.8008
C4	4.1445	2.5345	1.5274		1.5256	4.9294	2.7844	2.7844	2.1545	2.1545	1.0925	1.0925	2.1737	2.1699	2.1699
C5	5.2723	3.8971	2.5393	1.5256		6.2377	4.2026	4.2026	2.7677	2.7677	2.1538	2.1538	1.0891	1.0902	1.0902
H6	1.3377	2.3968	3.7268	4.9294	6.2377		2.6392	2.6392	3.9989	3.9989	5.0626	5.0626	7.0904	6.4442	6.4442
H7	2.4152	1.0883	2.1575	2.7844	4.2026	2.6392		1.7680	3.0538	2.4956	2.5590	3.1050	4.8830	4.4177	4.7569
H8	2.4152	1.0883	2.1575	2.7844	4.2026	2.6392	1.7680		2.4956	3.0538	3.1050	2.5590	4.8830	4.7569	4.4177
H9	2.8901	2.1484	1.0924	2.1545	2.7677	3.9989	3.0538	2.4956		1.7521	3.0534	2.5017	3.7687	3.1243	2.5840
H10	2.8901	2.1484	1.0924	2.1545	2.7677	3.9989	2.4956	3.0538	1.7521		2.5017	3.0534	3.7687	2.5840	3.1243
H11	4.4467	2.7561	2.1511	1.0925	2.1538	5.0626	2.5590	3.1050	3.0534	2.5017		1.7492	2.4954	2.5142	3.0660
H12	4.4467	2.7561	2.1511	1.0925	2.1538	5.0626	3.1050	2.5590	2.5017	3.0534	1.7492		2.4954	3.0660	2.5142
H13	6.2209	4.7021	3.4887	2.1737	1.0891	7.0904	4.8830	4.8830	3.7687	3.7687	2.4954	2.4954		1.7609	1.7609
H14	5.3949	4.2167	2.8008	2.1699	1.0902	6.4442	4.4177	4.7569	3.1243	2.5840	2.5142	3.0660	1.7609		1.7602
H15	5.3949	4.2167	2.8008	2.1699	1.0902	6.4442	4.7569	4.4177	2.5840	3.1243	3.0660	2.5142	1.7609	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.251	S1	C2	H7	109.190
S1	C2	H8	109.190	C2	S1	H6	97.217
C2	C3	C4	112.353	C2	C3	H9	109.315
C2	C3	H10	109.315	C3	C2	H7	110.276
C3	C2	H8	110.276	C3	C4	C5	112.554
C3	C4	H11	109.265	C3	C4	H12	109.265
C4	C3	H9	109.531	C4	C3	H10	109.531
C4	C5	H13	111.381	C4	C5	H14	111.005
C4	C5	H15	111.005	C5	C4	H11	109.596
C5	C4	H12	109.596	H7	C2	H8	108.634
H9	C3	H10	106.629	H11	C4	H12	106.374
H13	C5	H14	107.810	H13	C5	H15	107.810
H14	C5	H15	107.666

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.168
2	C	-0.144
3	C	-0.105
4	C	-0.103
5	C	-0.259
6	H	0.084
7	H	0.093
8	H	0.093
9	H	0.075
10	H	0.075
11	H	0.059
12	H	0.059
13	H	0.086
14	H	0.077
15	H	0.077

	x	y	z	Total
	-1.666	0.282	0.000	1.690
CHELPG
AIM
ESP

	x	y	z
x	10.328	-1.626	0.000
y	-1.626	12.053	0.000
z	0.000	0.000	8.305

<r²>	261.945
(<r²>)^1/2	16.185

All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)