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	hartrees
Energy at 0K	-556.442147
Energy at 298.15K
HF Energy	-556.442147
Nuclear repulsion energy	217.635685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3014	47.87
2	A'	3007	2984	32.16
3	A'	2965	2943	51.64
4	A'	2962	2939	11.49
5	A'	2945	2922	21.27
6	A'	2401	2383	67.50
7	A'	1521	1510	4.89
8	A'	1507	1495	0.96
9	A'	1499	1488	1.62
10	A'	1488	1476	1.67
11	A'	1420	1410	1.28
12	A'	1372	1361	4.62
13	A'	1336	1326	7.37
14	A'	1249	1239	40.10
15	A'	1112	1104	3.22
16	A'	1038	1030	2.56
17	A'	1000	993	1.85
18	A'	899	892	2.21
19	A'	786	780	2.13
20	A'	653	648	10.13
21	A'	382	379	1.39
22	A'	301	298	2.48
23	A'	148	147	2.19
24	A"	3071	3047	36.84
25	A"	3035	3012	63.46
26	A"	3005	2982	17.13
27	A"	2972	2949	6.93
28	A"	1507	1495	6.90
29	A"	1323	1313	0.09
30	A"	1300	1290	0.57
31	A"	1226	1217	0.50
32	A"	1062	1054	0.44
33	A"	927	920	2.39
34	A"	797	791	0.04
35	A"	749	743	5.69
36	A"	234	233
37	A"	140	139	11.96
38	A"	103	102	2.10
39	A"	87	87	13.30

Atom	x (Å)	y (Å)	z (Å)
S1	1.375	-1.957	0.000
C2	-0.300	-0.971	0.000
C3	0.000	0.540	0.000
C4	-1.299	1.395	0.000
C5	-1.013	2.918	0.000
H6	0.808	-3.231	0.000
H7	-0.861	-1.270	0.899
H8	-0.861	-1.270	-0.899
H9	0.608	0.795	-0.888
H10	0.608	0.795	0.888
H11	-1.909	1.134	0.887
H12	-1.909	1.134	-0.887
H13	-1.951	3.499	0.000
H14	-0.432	3.213	0.892
H15	-0.432	3.213	-0.892

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9440	2.8503	4.2879	5.4279	1.3945	2.5060	2.5060	2.9917	2.9917	4.5962	4.5962	6.3895	5.5489	5.5489
C2	1.9440		1.5404	2.5682	3.9534	2.5169	1.1006	1.1006	2.1755	2.1755	2.7937	2.7937	4.7649	4.2802	4.2802
C3	2.8503	1.5404		1.5554	2.5845	3.8561	2.1963	2.1963	1.1060	1.1060	2.1872	2.1872	3.5442	2.8512	2.8512
C4	4.2879	2.5682	1.5554		1.5495	5.0830	2.8462	2.8462	2.1875	2.1875	1.1074	1.1074	2.2026	2.2031	2.2031
C5	5.4279	3.9534	2.5845	1.5495		6.4123	4.2856	4.2856	2.8142	2.8142	2.1844	2.1844	1.1035	1.1045	1.1045
H6	1.3945	2.5169	3.8561	5.0830	6.4123		2.7274	2.7274	4.1274	4.1274	5.2172	5.2172	7.2732	6.6225	6.6225
H7	2.5060	1.1006	2.1963	2.8462	4.2856	2.7274		1.7977	3.1006	2.5340	2.6223	3.1725	4.9736	4.5035	4.8464
H8	2.5060	1.1006	2.1963	2.8462	4.2856	2.7274	1.7977		2.5340	3.1006	3.1725	2.6223	4.9736	4.8464	4.5035
H9	2.9917	2.1755	1.1060	2.1875	2.8142	4.1274	3.1006	2.5340		1.7761	3.0983	2.5395	3.8269	3.1775	2.6322
H10	2.9917	2.1755	1.1060	2.1875	2.8142	4.1274	2.5340	3.1006	1.7761		2.5395	3.0983	3.8269	2.6322	3.1775
H11	4.5962	2.7937	2.1872	1.1074	2.1844	5.2172	2.6223	3.1725	3.0983	2.5395		1.7736	2.5262	2.5505	3.1095
H12	4.5962	2.7937	2.1872	1.1074	2.1844	5.2172	3.1725	2.6223	2.5395	3.0983	1.7736		2.5262	3.1095	2.5505
H13	6.3895	4.7649	3.5442	2.2026	1.1035	7.2732	4.9736	4.9736	3.8269	3.8269	2.5262	2.5262		1.7842	1.7842
H14	5.5489	4.2802	2.8512	2.2031	1.1045	6.6225	4.5035	4.8464	3.1775	2.6322	2.5505	3.1095	1.7842		1.7839
H15	5.5489	4.2802	2.8512	2.2031	1.1045	6.6225	4.8464	4.5035	2.6322	3.1775	3.1095	2.5505	1.7842	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.224	S1	C2	H7	107.536
S1	C2	H8	107.536	C2	S1	H6	96.471
C2	C3	C4	112.108	C2	C3	H9	109.484
C2	C3	H10	109.484	C3	C2	H7	111.442
C3	C2	H8	111.442	C3	C4	C5	112.694
C3	C4	H11	109.292	C3	C4	H12	109.292
C4	C3	H9	109.398	C4	C3	H10	109.398
C4	C5	H13	111.128	C4	C5	H14	111.108
C4	C5	H15	111.108	C5	C4	H11	109.481
C5	C4	H12	109.481	H7	C2	H8	109.505
H9	C3	H10	106.826	H11	C4	H12	106.405
H13	C5	H14	107.812	H13	C5	H15	107.812
H14	C5	H15	107.714

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

using model chemistry: BLYP/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	-0.015
2	C	-0.415
3	C	-0.192
4	C	-0.203
5	C	-0.365
6	H	0.038
7	H	0.154
8	H	0.154
9	H	0.130
10	H	0.130
11	H	0.111
12	H	0.111
13	H	0.119
14	H	0.122
15	H	0.122

	x	y	z	Total
	-2.120	0.379	0.000	2.154
CHELPG
AIM
ESP

	x	y	z
x	9.115	-1.654	0.000
y	-1.654	11.158	0.000
z	0.000	0.000	6.997

<r²>	275.587
(<r²>)^1/2	16.601

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

using model chemistry: BLYP/6-31G

States and conformations

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