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	hartrees
Energy at 0K	-556.666660
Energy at 298.15K
HF Energy	-556.666660
Nuclear repulsion energy	222.317663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2989	43.10
2	A'	3065	2939	40.45
3	A'	3043	2917	48.07
4	A'	3040	2914	14.38
5	A'	3029	2904	15.44
6	A'	2710	2598	22.35
7	A'	1536	1473	2.39
8	A'	1524	1461	0.78
9	A'	1514	1452	1.58
10	A'	1509	1447	1.69
11	A'	1434	1374	1.20
12	A'	1405	1347	5.46
13	A'	1346	1290	10.07
14	A'	1261	1209	32.65
15	A'	1138	1091	1.65
16	A'	1069	1024	0.66
17	A'	1035	992	0.57
18	A'	928	890	2.59
19	A'	851	815	1.16
20	A'	738	707	5.14
21	A'	381	365	0.89
22	A'	313	300	1.28
23	A'	148	142	1.62
24	A"	3124	2995	48.71
25	A"	3115	2986	42.58
26	A"	3084	2957	17.91
27	A"	3059	2932	4.16
28	A"	1528	1465	5.49
29	A"	1343	1287	0.20
30	A"	1317	1263	0.87
31	A"	1239	1188	0.44
32	A"	1081	1037	1.03
33	A"	927	889	1.66
34	A"	790	757	0.02
35	A"	738	707	3.84
36	A"	248	238	0.00
37	A"	152	145	11.02
38	A"	104	100	0.39
39	A"	85	82	12.81

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.857	0.000
C2	-0.233	-0.989	0.000
C3	0.000	0.524	0.000
C4	-1.317	1.314	0.000
C5	-1.094	2.830	0.000
H6	0.909	-3.112	0.000
H7	-0.797	-1.288	0.889
H8	-0.797	-1.288	-0.889
H9	0.594	0.800	-0.881
H10	0.594	0.800	0.881
H11	-1.911	1.031	0.879
H12	-1.911	1.031	-0.879
H13	-2.046	3.370	0.000
H14	-0.529	3.146	0.885
H15	-0.529	3.146	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8437	2.7587	4.1714	5.3062	1.3453	2.4308	2.4308	2.9109	2.9109	4.4751	4.4751	6.2572	5.4318	5.4318
C2	1.8437		1.5308	2.5452	3.9149	2.4114	1.0940	1.0940	2.1585	2.1585	2.7686	2.7686	4.7210	4.2383	4.2383
C3	2.7587	1.5308		1.5357	2.5525	3.7484	2.1697	2.1697	1.0974	1.0974	2.1634	2.1634	3.5053	2.8169	2.8169
C4	4.1714	2.5452	1.5357		1.5325	4.9548	2.7985	2.7985	2.1660	2.1660	1.0981	1.0981	2.1815	2.1809	2.1809
C5	5.3062	3.9149	2.5525	1.5325		6.2712	4.2235	4.2235	2.7834	2.7834	2.1630	2.1630	1.0946	1.0956	1.0956
H6	1.3453	2.4114	3.7484	4.9548	6.2712		2.6512	2.6512	4.0224	4.0224	5.0883	5.0883	7.1245	6.4818	6.4818
H7	2.4308	1.0940	2.1697	2.7985	4.2235	2.6512		1.7779	3.0697	2.5083	2.5724	3.1215	4.9040	4.4414	4.7824
H8	2.4308	1.0940	2.1697	2.7985	4.2235	2.6512	1.7779		2.5083	3.0697	3.1215	2.5724	4.9040	4.7824	4.4414
H9	2.9109	2.1585	1.0974	2.1660	2.7834	4.0224	3.0697	2.5083		1.7615	3.0697	2.5151	3.7884	3.1435	2.6009
H10	2.9109	2.1585	1.0974	2.1660	2.7834	4.0224	2.5083	3.0697	1.7615		2.5151	3.0697	3.7884	2.6009	3.1435
H11	4.4751	2.7686	2.1634	1.0981	2.1630	5.0883	2.5724	3.1215	3.0697	2.5151		1.7584	2.5029	2.5258	3.0807
H12	4.4751	2.7686	2.1634	1.0981	2.1630	5.0883	3.1215	2.5724	2.5151	3.0697	1.7584		2.5029	3.0807	2.5258
H13	6.2572	4.7210	3.5053	2.1815	1.0946	7.1245	4.9040	4.9040	3.7884	3.7884	2.5029	2.5029		1.7699	1.7699
H14	5.4318	4.2383	2.8169	2.1809	1.0956	6.4818	4.4414	4.7824	3.1435	2.6009	2.5258	3.0807	1.7699		1.7693
H15	5.4318	4.2383	2.8169	2.1809	1.0956	6.4818	4.7824	4.4414	2.6009	3.1435	3.0807	2.5258	1.7699	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.326	S1	C2	H7	108.992
S1	C2	H8	108.992	C2	S1	H6	97.020
C2	C3	C4	112.194	C2	C3	H9	109.315
C2	C3	H10	109.315	C3	C2	H7	110.402
C3	C2	H8	110.402	C3	C4	C5	112.592
C3	C4	H11	109.320	C3	C4	H12	109.320
C4	C3	H9	109.560	C4	C3	H10	109.560
C4	C5	H13	111.187	C4	C5	H14	111.076
C4	C5	H15	111.076	C5	C4	H11	109.515
C5	C4	H12	109.515	H7	C2	H8	108.697
H9	C3	H10	106.746	H11	C4	H12	106.386
H13	C5	H14	107.822	H13	C5	H15	107.822
H14	C5	H15	107.698

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

using model chemistry: TPSSh/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	-0.060
2	C	-0.374
3	C	-0.222
4	C	-0.223
5	C	-0.366
6	H	0.064
7	H	0.154
8	H	0.154
9	H	0.135
10	H	0.135
11	H	0.118
12	H	0.118
13	H	0.122
14	H	0.123
15	H	0.123

	x	y	z	Total
	-1.874	0.258	0.000	1.892
CHELPG
AIM
ESP

	x	y	z
x	9.032	-1.511	0.000
y	-1.511	10.695	0.000
z	0.000	0.000	7.284

<r²>	264.301
(<r²>)^1/2	16.257

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

using model chemistry: TPSSh/6-31G**

States and conformations

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