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	hartrees
Energy at 0K	-556.536890
Energy at 298.15K
HF Energy	-556.536890
Nuclear repulsion energy	221.721057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3004	45.37
2	A'	3007	2948	50.40
3	A'	2989	2930	48.00
4	A'	2983	2924	14.59
5	A'	2970	2912	16.23
6	A'	2631	2580	36.40
7	A'	1513	1483	2.82
8	A'	1500	1471	0.99
9	A'	1490	1461	1.60
10	A'	1486	1457	1.58
11	A'	1412	1385	1.35
12	A'	1389	1361	5.81
13	A'	1333	1307	9.46
14	A'	1249	1225	34.42
15	A'	1123	1101	1.58
16	A'	1054	1034	0.77
17	A'	1022	1002	0.81
18	A'	918	900	2.58
19	A'	838	821	0.79
20	A'	720	706	5.34
21	A'	388	381	0.99
22	A'	315	309	1.13
23	A'	152	149	1.56
24	A"	3064	3004	90.88
25	A"	3059	2999	9.96
26	A"	3026	2966	16.49
27	A"	3000	2941	5.24
28	A"	1503	1474	6.05
29	A"	1328	1302	0.18
30	A"	1302	1277	0.80
31	A"	1222	1198	0.60
32	A"	1072	1051	1.06
33	A"	924	906	2.05
34	A"	789	774	0.03
35	A"	737	722	4.30
36	A"	247	242	0.01
37	A"	166	162	16.08
38	A"	103	101	0.81
39	A"	85	83	6.52

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.865	0.000
C2	-0.235	-0.988	0.000
C3	0.000	0.526	0.000
C4	-1.317	1.320	0.000
C5	-1.090	2.837	0.000
H6	0.893	-3.124	0.000
H7	-0.806	-1.284	0.892
H8	-0.806	-1.284	-0.892
H9	0.597	0.804	-0.884
H10	0.597	0.804	0.884
H11	-1.914	1.035	0.883
H12	-1.914	1.035	-0.883
H13	-2.045	3.383	0.000
H14	-0.522	3.152	0.888
H15	-0.522	3.152	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8503	2.7680	4.1818	5.3182	1.3541	2.4430	2.4430	2.9220	2.9220	4.4862	4.4862	6.2746	5.4435	5.4435
C2	1.8503		1.5321	2.5479	3.9192	2.4161	1.0993	1.0993	2.1641	2.1641	2.7722	2.7722	4.7306	4.2435	4.2435
C3	2.7680	1.5321		1.5371	2.5552	3.7578	2.1733	2.1733	1.1023	1.1023	2.1679	2.1679	3.5134	2.8206	2.8206
C4	4.1818	2.5479	1.5371		1.5344	4.9626	2.7995	2.7995	2.1704	2.1704	1.1032	1.1032	2.1884	2.1860	2.1860
C5	5.3182	3.9192	2.5552	1.5344		6.2824	4.2266	4.2266	2.7867	2.7867	2.1695	2.1695	1.0998	1.1007	1.1007
H6	1.3541	2.4161	3.7578	4.9626	6.2824		2.6580	2.6580	4.0365	4.0365	5.0942	5.0942	7.1397	6.4944	6.4944
H7	2.4430	1.0993	2.1733	2.7995	4.2266	2.6580		1.7834	3.0791	2.5157	2.5702	3.1231	4.9110	4.4455	4.7887
H8	2.4430	1.0993	2.1733	2.7995	4.2266	2.6580	1.7834		2.5157	3.0791	3.1231	2.5702	4.9110	4.7887	4.4455
H9	2.9220	2.1641	1.1023	2.1704	2.7867	4.0365	3.0791	2.5157		1.7678	3.0790	2.5218	3.7972	3.1478	2.6015
H10	2.9220	2.1641	1.1023	2.1704	2.7867	4.0365	2.5157	3.0791	1.7678		2.5218	3.0790	3.7972	2.6015	3.1478
H11	4.4862	2.7722	2.1679	1.1032	2.1695	5.0942	2.5702	3.1231	3.0790	2.5218		1.7653	2.5124	2.5340	3.0915
H12	4.4862	2.7722	2.1679	1.1032	2.1695	5.0942	3.1231	2.5702	2.5218	3.0790	1.7653		2.5124	3.0915	2.5340
H13	6.2746	4.7306	3.5134	2.1884	1.0998	7.1397	4.9110	4.9110	3.7972	3.7972	2.5124	2.5124		1.7785	1.7785
H14	5.4435	4.2435	2.8206	2.1860	1.1007	6.4944	4.4455	4.7887	3.1478	2.6015	2.5340	3.0915	1.7785		1.7768
H15	5.4435	4.2435	2.8206	2.1860	1.1007	6.4944	4.7887	4.4455	2.6015	3.1478	3.0915	2.5340	1.7785	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.482	S1	C2	H7	109.179
S1	C2	H8	109.179	C2	S1	H6	96.651
C2	C3	C4	112.230	C2	C3	H9	109.380
C2	C3	H10	109.380	C3	C2	H7	110.278
C3	C2	H8	110.278	C3	C4	C5	112.593
C3	C4	H11	109.293	C3	C4	H12	109.293
C4	C3	H9	109.536	C4	C3	H10	109.536
C4	C5	H13	111.285	C4	C5	H14	111.040
C4	C5	H15	111.040	C5	C4	H11	109.593
C5	C4	H12	109.593	H7	C2	H8	108.419
H9	C3	H10	106.620	H11	C4	H12	106.278
H13	C5	H14	107.844	H13	C5	H15	107.844
H14	C5	H15	107.626

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

using model chemistry: B97D3/6-31G*

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	-0.094
2	C	-0.407
3	C	-0.269
4	C	-0.261
5	C	-0.454
6	H	0.093
7	H	0.175
8	H	0.175
9	H	0.156
10	H	0.156
11	H	0.140
12	H	0.140
13	H	0.150
14	H	0.150
15	H	0.150

	x	y	z	Total
	-1.848	0.251	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	9.036	-1.528	0.000
y	-1.528	10.728	0.000
z	0.000	0.000	7.249

<r²>	265.359
(<r²>)^1/2	16.290

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

using model chemistry: B97D3/6-31G*

States and conformations

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