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	hartrees
Energy at 0K	-556.281877
Energy at 298.15K
HF Energy	-556.281877
Nuclear repulsion energy	223.392435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2995	31.71
2	A'	3091	2937	35.50
3	A'	3069	2917	37.97
4	A'	3065	2913	14.55
5	A'	3056	2904	9.76
6	A'	2735	2599	23.65
7	A'	1537	1461	5.71
8	A'	1524	1449	1.72
9	A'	1516	1440	1.88
10	A'	1512	1437	1.37
11	A'	1440	1368	3.36
12	A'	1424	1353	5.75
13	A'	1358	1291	11.38
14	A'	1273	1210	23.44
15	A'	1156	1098	2.55
16	A'	1099	1044	0.44
17	A'	1064	1011	0.58
18	A'	946	899	3.75
19	A'	870	827	1.55
20	A'	771	733	3.36
21	A'	394	374	0.92
22	A'	324	308	1.00
23	A'	155	147	1.62
24	A"	3150	2994	49.88
25	A"	3146	2990	17.70
26	A"	3112	2958	15.18
27	A"	3089	2935	2.89
28	A"	1528	1452	8.23
29	A"	1350	1283	0.20
30	A"	1326	1260	0.84
31	A"	1246	1184	0.70
32	A"	1096	1041	1.13
33	A"	940	893	2.25
34	A"	802	762	0.02
35	A"	749	711	5.11
36	A"	254	241	0.03
37	A"	186	177	19.88
38	A"	113	108	1.53
39	A"	100	95	5.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.384	-1.844	0.000
C2	-0.230	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.309	1.306	0.000
C5	-1.086	2.813	0.000
H6	0.901	-3.101	0.000
H7	-0.799	-1.281	0.888
H8	-0.799	-1.281	-0.888
H9	0.596	0.797	-0.880
H10	0.596	0.797	0.880
H11	-1.904	1.021	0.879
H12	-1.904	1.021	-0.879
H13	-2.037	3.357	0.000
H14	-0.521	3.129	0.885
H15	-0.521	3.129	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8278	2.7389	4.1438	5.2718	1.3465	2.4226	2.4226	2.8932	2.8932	4.4488	4.4488	6.2250	5.3985	5.3985
C2	1.8278		1.5228	2.5327	3.8944	2.3989	1.0951	1.0951	2.1527	2.1527	2.7573	2.7573	4.7035	4.2190	4.2190
C3	2.7389	1.5228		1.5268	2.5379	3.7313	2.1606	2.1606	1.0984	1.0984	2.1561	2.1561	3.4927	2.8043	2.8043
C4	4.1438	2.5327	1.5268		1.5240	4.9301	2.7819	2.7819	2.1588	2.1588	1.0988	1.0988	2.1765	2.1746	2.1746
C5	5.2718	3.8944	2.5379	1.5240		6.2395	4.1992	4.1992	2.7693	2.7693	2.1570	2.1570	1.0952	1.0963	1.0963
H6	1.3465	2.3989	3.7313	4.9301	6.2395		2.6444	2.6444	4.0079	4.0079	5.0632	5.0632	7.0950	6.4516	6.4516
H7	2.4226	1.0951	2.1606	2.7819	4.1992	2.6444		1.7761	3.0639	2.5021	2.5537	3.1053	4.8815	4.4188	4.7611
H8	2.4226	1.0951	2.1606	2.7819	4.1992	2.6444	1.7761		2.5021	3.0639	3.1053	2.5537	4.8815	4.7611	4.4188
H9	2.8932	2.1527	1.0984	2.1588	2.7693	4.0079	3.0639	2.5021		1.7605	3.0646	2.5095	3.7760	3.1307	2.5858
H10	2.8932	2.1527	1.0984	2.1588	2.7693	4.0079	2.5021	3.0639	1.7605		2.5095	3.0646	3.7760	2.5858	3.1307
H11	4.4488	2.7573	2.1561	1.0988	2.1570	5.0632	2.5537	3.1053	3.0646	2.5095		1.7576	2.4989	2.5213	3.0767
H12	4.4488	2.7573	2.1561	1.0988	2.1570	5.0632	3.1053	2.5537	2.5095	3.0646	1.7576		2.4989	3.0767	2.5213
H13	6.2250	4.7035	3.4927	2.1765	1.0952	7.0950	4.8815	4.8815	3.7760	3.7760	2.4989	2.4989		1.7700	1.7700
H14	5.3985	4.2190	2.8043	2.1746	1.0963	6.4516	4.4188	4.7611	3.1307	2.5858	2.5213	3.0767	1.7700		1.7691
H15	5.3985	4.2190	2.8043	2.1746	1.0963	6.4516	4.7611	4.4188	2.5858	3.1307	3.0767	2.5213	1.7700	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.321	S1	C2	H7	109.391
S1	C2	H8	109.391	C2	S1	H6	97.012
C2	C3	C4	112.303	C2	C3	H9	109.353
C2	C3	H10	109.353	C3	C2	H7	110.168
C3	C2	H8	110.168	C3	C4	C5	112.585
C3	C4	H11	109.330	C3	C4	H12	109.330
C4	C3	H9	109.564	C4	C3	H10	109.564
C4	C5	H13	111.342	C4	C5	H14	111.126
C4	C5	H15	111.126	C5	C4	H11	109.587
C5	C4	H12	109.587	H7	C2	H8	108.382
H9	C3	H10	106.536	H11	C4	H12	106.220
H13	C5	H14	107.743	H13	C5	H15	107.743
H14	C5	H15	107.585

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

using model chemistry: PBE1PBE/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	-0.087
2	C	-0.478
3	C	-0.328
4	C	-0.319
5	C	-0.521
6	H	0.106
7	H	0.202
8	H	0.202
9	H	0.183
10	H	0.183
11	H	0.167
12	H	0.167
13	H	0.175
14	H	0.173
15	H	0.173

	x	y	z	Total
	-1.876	0.192	0.000	1.885
CHELPG
AIM
ESP

	x	y	z
x	8.792	-1.401	0.000
y	-1.401	10.326	0.000
z	0.000	0.000	7.143

<r²>	261.520
(<r²>)^1/2	16.172

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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