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	hartrees
Energy at 0K	-556.243858
Energy at 298.15K
HF Energy	-556.243858
Nuclear repulsion energy	221.125524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3015	36.08
2	A'	3105	2970	27.75
3	A'	3063	2930	36.32
4	A'	3060	2927	19.23
5	A'	3047	2914	18.04
6	A'	2550	2439	53.95
7	A'	1556	1489	11.08
8	A'	1543	1476	2.34
9	A'	1538	1471	1.46
10	A'	1526	1460	2.74
11	A'	1461	1397	4.82
12	A'	1423	1362	5.33
13	A'	1379	1319	13.97
14	A'	1298	1241	24.63
15	A'	1163	1113	4.88
16	A'	1114	1066	1.35
17	A'	1070	1023	1.65
18	A'	946	905	4.34
19	A'	834	797	4.04
20	A'	724	693	6.85
21	A'	399	381	1.40
22	A'	322	308	2.14
23	A'	154	148	2.44
24	A"	3175	3037	26.02
25	A"	3146	3010	47.89
26	A"	3115	2979	15.96
27	A"	3083	2950	5.06
28	A"	1545	1478	10.44
29	A"	1362	1303	0.15
30	A"	1341	1283	0.66
31	A"	1266	1211	0.68
32	A"	1107	1059	0.55
33	A"	959	917	2.75
34	A"	822	786	0.02
35	A"	768	735	7.14
36	A"	242	231	0.00
37	A"	153	146	20.90
38	A"	109	104	2.65
39	A"	94	90	11.20

Atom	x (Å)	y (Å)	z (Å)
S1	1.367	-1.903	0.000
C2	-0.278	-0.967	0.000
C3	0.000	0.529	0.000
C4	-1.293	1.353	0.000
C5	-1.026	2.858	0.000
H6	0.842	-3.174	0.000
H7	-0.839	-1.260	0.891
H8	-0.839	-1.260	-0.891
H9	0.601	0.791	-0.881
H10	0.601	0.791	0.881
H11	-1.895	1.085	0.880
H12	-1.895	1.085	-0.880
H13	-1.961	3.428	0.000
H14	-0.452	3.156	0.885
H15	-0.452	3.156	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8930	2.7898	4.2040	5.3286	1.3758	2.4647	2.4647	2.9353	2.9353	4.5096	4.5096	6.2845	5.4483	5.4483
C2	1.8930		1.5217	2.5319	3.8974	2.4754	1.0934	1.0934	2.1538	2.1538	2.7558	2.7558	4.7060	4.2203	4.2203
C3	2.7898	1.5217		1.5328	2.5450	3.7980	2.1685	2.1685	1.0983	1.0983	2.1615	2.1615	3.4999	2.8085	2.8085
C4	4.2040	2.5319	1.5328		1.5284	5.0052	2.7984	2.7984	2.1634	2.1634	1.0994	1.0994	2.1800	2.1772	2.1772
C5	5.3286	3.8974	2.5450	1.5284		6.3150	4.2182	4.2182	2.7750	2.7750	2.1618	2.1618	1.0950	1.0962	1.0962
H6	1.3758	2.4754	3.7980	5.0052	6.3150		2.6986	2.6986	4.0687	4.0687	5.1380	5.1380	7.1727	6.5215	6.5215
H7	2.4647	1.0934	2.1685	2.7984	4.2182	2.6986		1.7826	3.0699	2.5067	2.5717	3.1226	4.9027	4.4336	4.7762
H8	2.4647	1.0934	2.1685	2.7984	4.2182	2.6986	1.7826		2.5067	3.0699	3.1226	2.5717	4.9027	4.7762	4.4336
H9	2.9353	2.1538	1.0983	2.1634	2.7750	4.0687	3.0699	2.5067		1.7621	3.0688	2.5134	3.7816	3.1344	2.5895
H10	2.9353	2.1538	1.0983	2.1634	2.7750	4.0687	2.5067	3.0699	1.7621		2.5134	3.0688	3.7816	2.5895	3.1344
H11	4.5096	2.7558	2.1615	1.0994	2.1618	5.1380	2.5717	3.1226	3.0688	2.5134		1.7597	2.5040	2.5242	3.0800
H12	4.5096	2.7558	2.1615	1.0994	2.1618	5.1380	3.1226	2.5717	2.5134	3.0688	1.7597		2.5040	3.0800	2.5242
H13	6.2845	4.7060	3.4999	2.1800	1.0950	7.1727	4.9027	4.9027	3.7816	3.7816	2.5040	2.5040		1.7706	1.7706
H14	5.4483	4.2203	2.8085	2.1772	1.0962	6.5215	4.4336	4.7762	3.1344	2.5895	2.5242	3.0800	1.7706		1.7700
H15	5.4483	4.2203	2.8085	2.1772	1.0962	6.5215	4.7762	4.4336	2.5895	3.1344	3.0800	2.5242	1.7706	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.091	S1	C2	H7	108.248
S1	C2	H8	108.248	C2	S1	H6	97.183
C2	C3	C4	111.969	C2	C3	H9	109.519
C2	C3	H10	109.519	C3	C2	H7	110.979
C3	C2	H8	110.979	C3	C4	C5	112.477
C3	C4	H11	109.300	C3	C4	H12	109.300
C4	C3	H9	109.509	C4	C3	H10	109.509
C4	C5	H13	111.329	C4	C5	H14	111.032
C4	C5	H15	111.032	C5	C4	H11	109.625
C5	C4	H12	109.625	H7	C2	H8	109.215
H9	C3	H10	106.674	H11	C4	H12	106.326
H13	C5	H14	107.808	H13	C5	H15	107.808
H14	C5	H15	107.668

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

using model chemistry: HSEh1PBE/6-31G

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	0.010
2	C	-0.551
3	C	-0.294
4	C	-0.308
5	C	-0.484
6	H	0.058
7	H	0.201
8	H	0.201
9	H	0.179
10	H	0.179
11	H	0.159
12	H	0.159
13	H	0.164
14	H	0.164
15	H	0.164

	x	y	z	Total
	-2.181	0.240	0.000	2.194
CHELPG
AIM
ESP

	x	y	z
x	8.785	-1.447	0.000
y	-1.447	10.527	0.000
z	0.000	0.000	6.885

<r²>	266.784
(<r²>)^1/2	16.334

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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