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	hartrees
Energy at 0K	-556.652089
Energy at 298.15K
HF Energy	-556.652089
Nuclear repulsion energy	223.327885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2994	35.38
2	A'	3078	2939	33.71
3	A'	3051	2913	40.81
4	A'	3047	2910	23.43
5	A'	3039	2902	6.91
6	A'	2766	2641	9.04
7	A'	1515	1447	9.05
8	A'	1504	1437	2.41
9	A'	1496	1429	1.13
10	A'	1494	1427	0.96
11	A'	1428	1364	4.48
12	A'	1419	1355	3.99
13	A'	1357	1296	9.84
14	A'	1274	1217	19.92
15	A'	1148	1096	2.38
16	A'	1086	1037	0.43
17	A'	1050	1002	0.17
18	A'	942	900	2.14
19	A'	862	823	1.90
20	A'	761	726	3.37
21	A'	400	382	0.85
22	A'	328	313	0.96
23	A'	156	149	1.56
24	A"	3136	2995	30.02
25	A"	3122	2981	43.47
26	A"	3092	2953	16.72
27	A"	3070	2931	1.80
28	A"	1507	1439	9.23
29	A"	1348	1287	0.33
30	A"	1323	1263	0.93
31	A"	1239	1183	0.65
32	A"	1092	1042	1.10
33	A"	941	899	1.71
34	A"	802	766	0.00
35	A"	746	712	3.45
36	A"	242	231	0.08
37	A"	197	189	20.26
38	A"	109	104	0.46
39	A"	88	84	3.15

Atom	x (Å)	y (Å)	z (Å)
S1	1.382	-1.852	0.000
C2	-0.233	-0.982	0.000
C3	0.000	0.522	0.000
C4	-1.307	1.311	0.000
C5	-1.081	2.818	0.000
H6	0.890	-3.106	0.000
H7	-0.797	-1.275	0.886
H8	-0.797	-1.275	-0.886
H9	0.592	0.799	-0.878
H10	0.592	0.799	0.878
H11	-1.899	1.029	0.876
H12	-1.899	1.029	-0.876
H13	-2.028	3.361	0.000
H14	-0.517	3.130	0.882
H15	-0.517	3.130	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8345	2.7475	4.1518	5.2802	1.3464	2.4223	2.4223	2.9024	2.9024	4.4537	4.4537	6.2291	5.4040	5.4040
C2	1.8345		1.5224	2.5321	3.8938	2.4026	1.0905	1.0905	2.1502	2.1502	2.7547	2.7547	4.6990	4.2148	4.2148
C3	2.7475	1.5224		1.5267	2.5377	3.7358	2.1565	2.1565	1.0945	1.0945	2.1522	2.1522	3.4883	2.8006	2.8006
C4	4.1518	2.5321	1.5267		1.5243	4.9332	2.7804	2.7804	2.1541	2.1541	1.0946	1.0946	2.1728	2.1705	2.1705
C5	5.2802	3.8938	2.5377	1.5243		6.2435	4.1975	4.1975	2.7655	2.7655	2.1540	2.1540	1.0913	1.0926	1.0926
H6	1.3464	2.4026	3.7358	4.9332	6.2435		2.6431	2.6431	4.0133	4.0133	5.0641	5.0641	7.0944	6.4528	6.4528
H7	2.4223	1.0905	2.1565	2.7804	4.1975	2.6431		1.7722	3.0565	2.4959	2.5537	3.1029	4.8771	4.4133	4.7544
H8	2.4223	1.0905	2.1565	2.7804	4.1975	2.6431	1.7722		2.4959	3.0565	3.1029	2.5537	4.8771	4.7544	4.4133
H9	2.9024	2.1502	1.0945	2.1541	2.7655	4.0133	3.0565	2.4959		1.7564	3.0557	2.5017	3.7680	3.1243	2.5810
H10	2.9024	2.1502	1.0945	2.1541	2.7655	4.0133	2.4959	3.0565	1.7564		2.5017	3.0557	3.7680	2.5810	3.1243
H11	4.4537	2.7547	2.1522	1.0946	2.1540	5.0641	2.5537	3.1029	3.0557	2.5017		1.7530	2.4944	2.5148	3.0688
H12	4.4537	2.7547	2.1522	1.0946	2.1540	5.0641	3.1029	2.5537	2.5017	3.0557	1.7530		2.4944	3.0688	2.5148
H13	6.2291	4.6990	3.4883	2.1728	1.0913	7.0944	4.8771	4.8771	3.7680	3.7680	2.4944	2.4944		1.7651	1.7651
H14	5.4040	4.2148	2.8006	2.1705	1.0926	6.4528	4.4133	4.7544	3.1243	2.5810	2.5148	3.0688	1.7651		1.7646
H15	5.4040	4.2148	2.8006	2.1705	1.0926	6.4528	4.7544	4.4133	2.5810	3.1243	3.0688	2.5148	1.7651	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.511	S1	C2	H7	109.155
S1	C2	H8	109.155	C2	S1	H6	96.906
C2	C3	C4	112.286	C2	C3	H9	109.414
C2	C3	H10	109.414	C3	C2	H7	110.149
C3	C2	H8	110.149	C3	C4	C5	112.560
C3	C4	H11	109.273	C3	C4	H12	109.273
C4	C3	H9	109.426	C4	C3	H10	109.426
C4	C5	H13	111.264	C4	C5	H14	111.004
C4	C5	H15	111.004	C5	C4	H11	109.573
C5	C4	H12	109.573	H7	C2	H8	108.698
H9	C3	H10	106.718	H11	C4	H12	106.398
H13	C5	H14	107.851	H13	C5	H15	107.851
H14	C5	H15	107.709

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

using model chemistry: wB97X-D/TZVP

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	-0.117
2	C	-0.275
3	C	-0.239
4	C	-0.202
5	C	-0.361
6	H	0.084
7	H	0.143
8	H	0.143
9	H	0.123
10	H	0.123
11	H	0.109
12	H	0.109
13	H	0.130
14	H	0.115
15	H	0.115

	x	y	z	Total
	-1.808	0.192	0.000	1.818
CHELPG
AIM
ESP

	x	y	z
x	9.984	-1.514	0.000
y	-1.514	11.405	0.000
z	0.000	0.000	7.937

<r²>	262.226
(<r²>)^1/2	16.193

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

using model chemistry: wB97X-D/TZVP

States and conformations

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