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	hartrees
Energy at 0K	-556.585226
Energy at 298.15K
HF Energy	-556.585226
Nuclear repulsion energy	224.157032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3015	29.51
2	A'	3085	2954	31.35
3	A'	3062	2933	40.96
4	A'	3060	2930	13.49
5	A'	3051	2922	5.83
6	A'	2733	2617	5.56
7	A'	1510	1446	3.96
8	A'	1496	1433	1.07
9	A'	1486	1423	1.04
10	A'	1482	1419	1.60
11	A'	1409	1350	1.84
12	A'	1397	1338	4.04
13	A'	1330	1274	5.94
14	A'	1242	1190	25.51
15	A'	1142	1094	1.51
16	A'	1091	1045	0.23
17	A'	1053	1009	0.14
18	A'	935	895	2.26
19	A'	862	826	1.16
20	A'	766	733	3.29
21	A'	384	368	0.65
22	A'	317	304	0.86
23	A'	149	143	1.25
24	A"	3147	3014	37.15
25	A"	3142	3009	23.12
26	A"	3108	2977	14.70
27	A"	3085	2955	1.67
28	A"	1498	1435	6.40
29	A"	1329	1273	0.24
30	A"	1303	1248	0.68
31	A"	1227	1175	0.49
32	A"	1069	1024	0.84
33	A"	921	882	1.64
34	A"	787	753	0.00
35	A"	737	706	4.03
36	A"	247	237	0.01
37	A"	164	157	11.14
38	A"	105	100	0.63
39	A"	88	84	8.53

Atom	x (Å)	y (Å)	z (Å)
S1	1.376	-1.837	0.000
C2	-0.232	-0.987	0.000
C3	0.000	0.515	0.000
C4	-1.303	1.304	0.000
C5	-1.077	2.808	0.000
H6	0.901	-3.090	0.000
H7	-0.795	-1.284	0.886
H8	-0.795	-1.284	-0.886
H9	0.596	0.789	-0.877
H10	0.596	0.789	0.877
H11	-1.897	1.021	0.875
H12	-1.897	1.021	-0.875
H13	-2.022	3.352	0.000
H14	-0.512	3.120	0.881
H15	-0.512	3.120	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8188	2.7248	4.1281	5.2523	1.3402	2.4090	2.4090	2.8763	2.8763	4.4321	4.4321	6.2027	5.3770	5.3770
C2	1.8188		1.5196	2.5285	3.8872	2.3896	1.0908	1.0908	2.1464	2.1464	2.7510	2.7510	4.6938	4.2097	4.2097
C3	2.7248	1.5196		1.5234	2.5328	3.7165	2.1571	2.1571	1.0946	1.0946	2.1496	2.1496	3.4841	2.7973	2.7973
C4	4.1281	2.5285	1.5234		1.5210	4.9162	2.7818	2.7818	2.1539	2.1539	1.0949	1.0949	2.1711	2.1687	2.1687
C5	5.2523	3.8872	2.5328	1.5210		6.2209	4.1958	4.1958	2.7639	2.7639	2.1524	2.1524	1.0912	1.0924	1.0924
H6	1.3402	2.3896	3.7165	4.9162	6.2209		2.6318	2.6318	3.9890	3.9890	5.0497	5.0497	7.0750	6.4300	6.4300
H7	2.4090	1.0908	2.1571	2.7818	4.1958	2.6318		1.7715	3.0557	2.4963	2.5545	3.1027	4.8770	4.4132	4.7538
H8	2.4090	1.0908	2.1571	2.7818	4.1958	2.6318	1.7715		2.4963	3.0557	3.1027	2.5545	4.8770	4.7538	4.4132
H9	2.8763	2.1464	1.0946	2.1539	2.7639	3.9890	3.0557	2.4963		1.7533	3.0555	2.5034	3.7670	3.1226	2.5807
H10	2.8763	2.1464	1.0946	2.1539	2.7639	3.9890	2.4963	3.0557	1.7533		2.5034	3.0555	3.7670	2.5807	3.1226
H11	4.4321	2.7510	2.1496	1.0949	2.1524	5.0497	2.5545	3.1027	3.0555	2.5034		1.7507	2.4937	2.5154	3.0680
H12	4.4321	2.7510	2.1496	1.0949	2.1524	5.0497	3.1027	2.5545	2.5034	3.0555	1.7507		2.4937	3.0680	2.5154
H13	6.2027	4.6938	3.4841	2.1711	1.0912	7.0750	4.8770	4.8770	3.7670	3.7670	2.4937	2.4937		1.7640	1.7640
H14	5.3770	4.2097	2.7973	2.1687	1.0924	6.4300	4.4132	4.7538	3.1226	2.5807	2.5154	3.0680	1.7640		1.7626
H15	5.3770	4.2097	2.7973	2.1687	1.0924	6.4300	4.7538	4.4132	2.5807	3.1226	3.0680	2.5154	1.7640	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.084	S1	C2	H7	109.206
S1	C2	H8	109.206	C2	S1	H6	97.145
C2	C3	C4	112.388	C2	C3	H9	109.297
C2	C3	H10	109.297	C3	C2	H7	110.370
C3	C2	H8	110.370	C3	C4	C5	112.597
C3	C4	H11	109.279	C3	C4	H12	109.279
C4	C3	H9	109.627	C4	C3	H10	109.627
C4	C5	H13	111.372	C4	C5	H14	111.099
C4	C5	H15	111.099	C5	C4	H11	109.659
C5	C4	H12	109.659	H7	C2	H8	108.580
H9	C3	H10	106.427	H11	C4	H12	106.162
H13	C5	H14	107.770	H13	C5	H15	107.770
H14	C5	H15	107.556

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

using model chemistry: B1B95/6-31G(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	-0.269
2	C	-0.235
3	C	-0.201
4	C	-0.207
5	C	-0.406
6	H	0.163
7	H	0.142
8	H	0.142
9	H	0.130
10	H	0.130
11	H	0.114
12	H	0.114
13	H	0.128
14	H	0.129
15	H	0.129

	x	y	z	Total
	-1.767	0.299	0.000	1.792
CHELPG
AIM
ESP

	x	y	z
x	9.243	-1.508	0.000
y	-1.508	10.869	0.000
z	0.000	0.000	7.673

<r²>	259.736
(<r²>)^1/2	16.116

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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