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	hartrees
Energy at 0K	-38.712308
Energy at 298.15K
HF Energy	-38.712308
Nuclear repulsion energy	100.575423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	2990	64.87
2	A'	3027	2950	47.24
3	A'	2993	2917	37.81
4	A'	2981	2905	27.12
5	A'	2973	2897	43.39
6	A'	2471	2408	43.83
7	A'	1535	1496	9.21
8	A'	1521	1482	1.09
9	A'	1515	1476	1.48
10	A'	1497	1459	1.95
11	A'	1430	1394	3.53
12	A'	1394	1358	5.59
13	A'	1347	1313	11.82
14	A'	1267	1235	33.93
15	A'	1129	1100	3.46
16	A'	1072	1045	1.29
17	A'	1027	1001	0.81
18	A'	913	890	2.80
19	A'	809	788	2.02
20	A'	691	673	9.70
21	A'	383	373	1.11
22	A'	307	300	2.00
23	A'	148	145	2.00
24	A"	3102	3023	53.02
25	A"	3068	2990	86.99
26	A"	3043	2966	11.47
27	A"	3010	2933	7.23
28	A"	1521	1482	8.75
29	A"	1332	1298	0.29
30	A"	1309	1275	0.68
31	A"	1234	1202	0.48
32	A"	1075	1048	0.98
33	A"	934	910	2.01
34	A"	801	781	0.12
35	A"	750	731	5.73
36	A"	229	223	0.00
37	A"	165	160	21.74
38	A"	106	103	1.25
39	A"	92	90	4.57

Atom	x (Å)	y (Å)	z (Å)
S1	1.380	-1.936	0.000
C2	-0.288	-0.981	0.000
C3	0.000	0.536	0.000
C4	-1.306	1.380	0.000
C5	-1.028	2.906	0.000
H6	0.835	-3.219	0.000
H7	-0.847	-1.278	0.894
H8	-0.847	-1.278	-0.894
H9	0.603	0.793	-0.884
H10	0.603	0.793	0.884
H11	-1.911	1.118	0.883
H12	-1.911	1.118	-0.883
H13	-1.966	3.478	0.000
H14	-0.452	3.203	0.888
H15	-0.452	3.203	-0.888

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9227	2.8314	4.2679	5.4085	1.3932	2.4890	2.4890	2.9724	2.9724	4.5758	4.5758	6.3653	5.5285	5.5285
C2	1.9227		1.5443	2.5713	3.9573	2.5038	1.0956	1.0956	2.1732	2.1732	2.7959	2.7959	4.7647	4.2809	4.2809
C3	2.8314	1.5443		1.5551	2.5838	3.8464	2.1927	2.1927	1.1001	1.1001	2.1838	2.1838	3.5388	2.8476	2.8476
C4	4.2679	2.5713	1.5551		1.5512	5.0729	2.8418	2.8418	2.1837	2.1837	1.1017	1.1017	2.1996	2.2003	2.2003
C5	5.4085	3.9573	2.5838	1.5512		6.4022	4.2826	4.2826	2.8119	2.8119	2.1810	2.1810	1.0984	1.0992	1.0992
H6	1.3932	2.5038	3.8464	5.0729	6.4022		2.7199	2.7199	4.1144	4.1144	5.2082	5.2082	7.2593	6.6098	6.6098
H7	2.4890	1.0956	2.1927	2.8418	4.2826	2.7199		1.7888	3.0907	2.5281	2.6212	3.1668	4.9673	4.4987	4.8389
H8	2.4890	1.0956	2.1927	2.8418	4.2826	2.7199	1.7888		2.5281	3.0907	3.1668	2.6212	4.9673	4.8389	4.4987
H9	2.9724	2.1732	1.1001	2.1837	2.8119	4.1144	3.0907	2.5281		1.7674	3.0891	2.5343	3.8197	3.1720	2.6313
H10	2.9724	2.1732	1.1001	2.1837	2.8119	4.1144	2.5281	3.0907	1.7674		2.5343	3.0891	3.8197	2.6313	3.1720
H11	4.5758	2.7959	2.1838	1.1017	2.1810	5.2082	2.6212	3.1668	3.0891	2.5343		1.7654	2.5208	2.5449	3.1002
H12	4.5758	2.7959	2.1838	1.1017	2.1810	5.2082	3.1668	2.6212	2.5343	3.0891	1.7654		2.5208	3.1002	2.5449
H13	6.3653	4.7647	3.5388	2.1996	1.0984	7.2593	4.9673	4.9673	3.8197	3.8197	2.5208	2.5208		1.7761	1.7761
H14	5.5285	4.2809	2.8476	2.2003	1.0992	6.6098	4.4987	4.8389	3.1720	2.6313	2.5449	3.1002	1.7761		1.7757
H15	5.5285	4.2809	2.8476	2.2003	1.0992	6.6098	4.8389	4.4987	2.6313	3.1720	3.1002	2.5449	1.7761	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.022	S1	C2	H7	107.949
S1	C2	H8	107.949	C2	S1	H6	96.767
C2	C3	C4	112.114	C2	C3	H9	109.384
C2	C3	H10	109.384	C3	C2	H7	111.182
C3	C2	H8	111.182	C3	C4	C5	112.567
C3	C4	H11	109.375	C3	C4	H12	109.375
C4	C3	H9	109.463	C4	C3	H10	109.463
C4	C5	H13	111.077	C4	C5	H14	111.084
C4	C5	H15	111.084	C5	C4	H11	109.422
C5	C4	H12	109.422	H7	C2	H8	109.445
H9	C3	H10	106.893	H11	C4	H12	106.496
H13	C5	H14	107.843	H13	C5	H15	107.843
H14	C5	H15	107.754

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

using model chemistry: B3LYP/CEP-121G

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	0.050
2	C	-0.554
3	C	-0.192
4	C	-0.200
5	C	-0.472
6	H	0.041
7	H	0.177
8	H	0.177
9	H	0.143
10	H	0.143
11	H	0.126
12	H	0.126
13	H	0.149
14	H	0.144
15	H	0.144

	x	y	z	Total
	-2.064	0.278	0.000	2.082
CHELPG
AIM
ESP

	x	y	z
x	10.016	-1.685	0.000
y	-1.685	11.828	0.000
z	0.000	0.000	7.798

<r²>	188.175
(<r²>)^1/2	13.718

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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