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	hartrees
Energy at 0K	-556.305425
Energy at 298.15K
HF Energy	-556.305425
Nuclear repulsion energy	223.743306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3006	27.57
2	A'	3076	2944	30.07
3	A'	3054	2923	35.87
4	A'	3050	2919	15.74
5	A'	3042	2911	5.61
6	A'	2729	2611	4.89
7	A'	1506	1441	4.74
8	A'	1493	1428	1.24
9	A'	1482	1418	1.19
10	A'	1478	1415	1.47
11	A'	1408	1348	2.48
12	A'	1399	1338	3.91
13	A'	1333	1276	6.33
14	A'	1245	1191	23.35
15	A'	1143	1094	1.82
16	A'	1092	1045	0.23
17	A'	1055	1009	0.19
18	A'	935	895	2.41
19	A'	860	823	1.29
20	A'	769	736	3.12
21	A'	390	373	0.72
22	A'	322	308	0.81
23	A'	152	146	1.31
24	A"	3139	3004	38.55
25	A"	3134	2999	16.62
26	A"	3099	2966	14.05
27	A"	3076	2944	1.63
28	A"	1495	1431	6.89
29	A"	1331	1274	0.24
30	A"	1305	1249	0.60
31	A"	1228	1175	0.56
32	A"	1071	1025	0.80
33	A"	923	884	1.71
34	A"	790	756
35	A"	739	707	4.51
36	A"	251	240	0.02
37	A"	188	180	15.91
38	A"	113	108	1.52
39	A"	98	94	3.88

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.840	0.000
C2	-0.231	-0.987	0.000
C3	0.000	0.517	0.000
C4	-1.306	1.305	0.000
C5	-1.082	2.811	0.000
H6	0.904	-3.096	0.000
H7	-0.795	-1.286	0.888
H8	-0.795	-1.286	-0.888
H9	0.597	0.793	-0.879
H10	0.597	0.793	0.879
H11	-1.902	1.020	0.878
H12	-1.902	1.020	-0.878
H13	-2.030	3.356	0.000
H14	-0.516	3.126	0.884
H15	-0.516	3.126	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8215	2.7305	4.1352	5.2617	1.3434	2.4132	2.4132	2.8835	2.8835	4.4401	4.4401	6.2144	5.3876	5.3876
C2	1.8215		1.5218	2.5320	3.8927	2.3948	1.0939	1.0939	2.1509	2.1509	2.7557	2.7557	4.7014	4.2165	4.2165
C3	2.7305	1.5218		1.5256	2.5365	3.7245	2.1612	2.1612	1.0977	1.0977	2.1541	2.1541	3.4904	2.8022	2.8022
C4	4.1352	2.5320	1.5256		1.5232	4.9249	2.7858	2.7858	2.1580	2.1580	1.0979	1.0979	2.1752	2.1730	2.1730
C5	5.2617	3.8927	2.5365	1.5232		6.2322	4.2019	4.2019	2.7683	2.7683	2.1564	2.1564	1.0940	1.0953	1.0953
H6	1.3434	2.3948	3.7245	4.9249	6.2322		2.6371	2.6371	3.9990	3.9990	5.0586	5.0586	7.0882	6.4428	6.4428
H7	2.4132	1.0939	2.1612	2.7858	4.2019	2.6371		1.7761	3.0628	2.5017	2.5579	3.1081	4.8847	4.4204	4.7622
H8	2.4132	1.0939	2.1612	2.7858	4.2019	2.6371	1.7761		2.5017	3.0628	3.1081	2.5579	4.8847	4.7622	4.4204
H9	2.8835	2.1509	1.0977	2.1580	2.7683	3.9990	3.0628	2.5017		1.7579	3.0627	2.5089	3.7742	3.1283	2.5846
H10	2.8835	2.1509	1.0977	2.1580	2.7683	3.9990	2.5017	3.0628	1.7579		2.5089	3.0627	3.7742	2.5846	3.1283
H11	4.4401	2.7557	2.1541	1.0979	2.1564	5.0586	2.5579	3.1081	3.0627	2.5089		1.7552	2.4984	2.5206	3.0749
H12	4.4401	2.7557	2.1541	1.0979	2.1564	5.0586	3.1081	2.5579	2.5089	3.0627	1.7552		2.4984	3.0749	2.5206
H13	6.2144	4.7014	3.4904	2.1752	1.0940	7.0882	4.8847	4.8847	3.7742	3.7742	2.4984	2.4984		1.7685	1.7685
H14	5.3876	4.2165	2.8022	2.1730	1.0953	6.4428	4.4204	4.7622	3.1283	2.5846	2.5206	3.0749	1.7685		1.7671
H15	5.3876	4.2165	2.8022	2.1730	1.0953	6.4428	4.7622	4.4204	2.5846	3.1283	3.0749	2.5206	1.7685	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.180	S1	C2	H7	109.179
S1	C2	H8	109.179	C2	S1	H6	97.185
C2	C3	C4	112.375	C2	C3	H9	109.321
C2	C3	H10	109.321	C3	C2	H7	110.360
C3	C2	H8	110.360	C3	C4	C5	112.600
C3	C4	H11	109.302	C3	C4	H12	109.302
C4	C3	H9	109.622	C4	C3	H10	109.622
C4	C5	H13	111.373	C4	C5	H14	111.116
C4	C5	H15	111.116	C5	C4	H11	109.647
C5	C4	H12	109.647	H7	C2	H8	108.557
H9	C3	H10	106.399	H11	C4	H12	106.135
H13	C5	H14	107.759	H13	C5	H15	107.759
H14	C5	H15	107.542

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.275
2	C	-0.267
3	C	-0.227
4	C	-0.236
5	C	-0.448
6	H	0.172
7	H	0.156
8	H	0.156
9	H	0.143
10	H	0.143
11	H	0.128
12	H	0.128
13	H	0.142
14	H	0.143
15	H	0.143

	x	y	z	Total
	-1.800	0.293	0.000	1.824
CHELPG
AIM
ESP

	x	y	z
x	9.260	-1.507	0.000
y	-1.507	10.884	0.000
z	0.000	0.000	7.696

<r²>	260.642
(<r²>)^1/2	16.144

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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