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	hartrees
Energy at 0K	-556.605779
Energy at 298.15K
HF Energy	-556.605779
Nuclear repulsion energy	223.035833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2995	36.37
2	A'	3058	2945	37.78
3	A'	3034	2922	43.62
4	A'	3030	2918	16.44
5	A'	3020	2909	8.79
6	A'	2696	2596	7.31
7	A'	1506	1450	8.07
8	A'	1494	1438	1.44
9	A'	1486	1431	1.43
10	A'	1480	1425	1.29
11	A'	1408	1356	3.45
12	A'	1396	1345	4.90
13	A'	1338	1288	12.18
14	A'	1257	1210	25.32
15	A'	1137	1095	2.44
16	A'	1080	1040	0.60
17	A'	1043	1005	0.37
18	A'	931	897	2.94
19	A'	854	822	1.32
20	A'	749	722	4.04
21	A'	389	375	0.76
22	A'	320	308	0.86
23	A'	152	146	1.41
24	A"	3115	3000	36.32
25	A"	3105	2990	38.75
26	A"	3072	2959	15.86
27	A"	3048	2935	2.58
28	A"	1495	1440	8.73
29	A"	1332	1283	0.23
30	A"	1307	1259	1.00
31	A"	1227	1181	1.18
32	A"	1080	1040	2.59
33	A"	928	894	3.21
34	A"	794	765	0.27
35	A"	743	715	5.41
36	A"	247	237	0.01
37	A"	173	167	18.21
38	A"	110	106	1.29
39	A"	93	89	5.02

Atom	x (Å)	y (Å)	z (Å)
S1	1.380	-1.857	0.000
C2	-0.235	-0.985	0.000
C3	0.000	0.520	0.000
C4	-1.305	1.317	0.000
C5	-1.077	2.826	0.000
H6	0.887	-3.111	0.000
H7	-0.799	-1.280	0.888
H8	-0.799	-1.280	-0.888
H9	0.596	0.794	-0.879
H10	0.596	0.794	0.879
H11	-1.901	1.036	0.877
H12	-1.901	1.036	-0.877
H13	-2.025	3.370	0.000
H14	-0.513	3.141	0.883
H15	-0.513	3.141	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8349	2.7483	4.1566	5.2878	1.3475	2.4221	2.4221	2.9007	2.9007	4.4610	4.4610	6.2382	5.4168	5.4168
C2	1.8349		1.5234	2.5383	3.9025	2.4042	1.0927	1.0927	2.1515	2.1515	2.7622	2.7622	4.7088	4.2287	4.2287
C3	2.7483	1.5234		1.5286	2.5446	3.7382	2.1609	2.1609	1.0967	1.0967	2.1561	2.1561	3.4964	2.8129	2.8129
C4	4.1566	2.5383	1.5286		1.5256	4.9408	2.7912	2.7912	2.1583	2.1583	1.0971	1.0971	2.1761	2.1759	2.1759
C5	5.2878	3.9025	2.5446	1.5256		6.2533	4.2102	4.2102	2.7747	2.7747	2.1561	2.1561	1.0935	1.0946	1.0946
H6	1.3475	2.4042	3.7382	4.9408	6.2533		2.6426	2.6426	4.0136	4.0136	5.0739	5.0739	7.1057	6.4678	6.4678
H7	2.4221	1.0927	2.1609	2.7912	4.2102	2.6426		1.7762	3.0614	2.5002	2.5655	3.1141	4.8909	4.4309	4.7718
H8	2.4221	1.0927	2.1609	2.7912	4.2102	2.6426	1.7762		2.5002	3.0614	3.1141	2.5655	4.8909	4.7718	4.4309
H9	2.9007	2.1515	1.0967	2.1583	2.7747	4.0136	3.0614	2.5002		1.7573	3.0621	2.5088	3.7790	3.1372	2.5958
H10	2.9007	2.1515	1.0967	2.1583	2.7747	4.0136	2.5002	3.0614	1.7573		2.5088	3.0621	3.7790	2.5958	3.1372
H11	4.4610	2.7622	2.1561	1.0971	2.1561	5.0739	2.5655	3.1141	3.0621	2.5088		1.7541	2.4963	2.5213	3.0749
H12	4.4610	2.7622	2.1561	1.0971	2.1561	5.0739	3.1141	2.5655	2.5088	3.0621	1.7541		2.4963	3.0749	2.5213
H13	6.2382	4.7088	3.4964	2.1761	1.0935	7.1057	4.8909	4.8909	3.7790	3.7790	2.4963	2.4963		1.7664	1.7664
H14	5.4168	4.2287	2.8129	2.1759	1.0946	6.4678	4.4309	4.7718	3.1372	2.5958	2.5213	3.0749	1.7664		1.7663
H15	5.4168	4.2287	2.8129	2.1759	1.0946	6.4678	4.7718	4.4309	2.5958	3.1372	3.0749	2.5213	1.7664	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.495	S1	C2	H7	109.002
S1	C2	H8	109.002	C2	S1	H6	96.937
C2	C3	C4	112.540	C2	C3	H9	109.318
C2	C3	H10	109.318	C3	C2	H7	110.291
C3	C2	H8	110.291	C3	C4	C5	112.847
C3	C4	H11	109.301	C3	C4	H12	109.301
C4	C3	H9	109.495	C4	C3	H10	109.495
C4	C5	H13	111.302	C4	C5	H14	111.219
C4	C5	H15	111.219	C5	C4	H11	109.507
C5	C4	H12	109.507	H7	C2	H8	108.730
H9	C3	H10	106.491	H11	C4	H12	106.156
H13	C5	H14	107.668	H13	C5	H15	107.668
H14	C5	H15	107.581

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

using model chemistry: B3PW91/6-311G**

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	-0.053
2	C	-0.402
3	C	-0.267
4	C	-0.264
5	C	-0.328
6	H	0.080
7	H	0.166
8	H	0.166
9	H	0.144
10	H	0.144
11	H	0.125
12	H	0.125
13	H	0.124
14	H	0.120
15	H	0.120

	x	y	z	Total
	-1.844	0.250	0.000	1.861
CHELPG
AIM
ESP

	x	y	z
x	9.775	-1.569	0.000
y	-1.569	11.426	0.000
z	0.000	0.000	7.515

<r²>	263.090
(<r²>)^1/2	16.220

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

using model chemistry: B3PW91/6-311G**

States and conformations

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