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	hartrees
Energy at 0K	-556.226063
Energy at 298.15K
HF Energy	-556.226063
Nuclear repulsion energy	221.675304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3022	30.59
2	A'	2995	2954	39.13
3	A'	2981	2940	34.76
4	A'	2973	2932	17.61
5	A'	2962	2922	8.25
6	A'	2624	2588	18.43
7	A'	1475	1455	4.10
8	A'	1462	1442	1.27
9	A'	1452	1432	1.77
10	A'	1448	1428	0.86
11	A'	1376	1357	1.83
12	A'	1354	1336	6.18
13	A'	1297	1279	9.77
14	A'	1216	1200	26.58
15	A'	1108	1093	1.82
16	A'	1054	1040	0.60
17	A'	1021	1007	0.84
18	A'	906	894	3.55
19	A'	827	816	0.99
20	A'	728	718	4.11
21	A'	380	374	0.89
22	A'	310	306	1.09
23	A'	147	145	1.56
24	A"	3058	3016	60.82
25	A"	3053	3011	6.60
26	A"	3019	2977	15.36
27	A"	2996	2955	2.96
28	A"	1465	1445	6.87
29	A"	1295	1278	0.17
30	A"	1271	1254	0.73
31	A"	1195	1178	0.70
32	A"	1049	1034	1.00
33	A"	902	889	2.32
34	A"	773	763	0.02
35	A"	725	715	5.28
36	A"	247	244	0.05
37	A"	190	187	19.23
38	A"	112	110	2.31
39	A"	95	94	2.50

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.864	0.000
C2	-0.234	-0.988	0.000
C3	0.000	0.525	0.000
C4	-1.315	1.320	0.000
C5	-1.092	2.836	0.000
H6	0.895	-3.127	0.000
H7	-0.806	-1.286	0.894
H8	-0.806	-1.286	-0.894
H9	0.601	0.804	-0.886
H10	0.601	0.804	0.886
H11	-1.915	1.032	0.884
H12	-1.915	1.032	-0.884
H13	-2.049	3.384	0.000
H14	-0.523	3.156	0.889
H15	-0.523	3.156	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8476	2.7657	4.1798	5.3171	1.3579	2.4429	2.4429	2.9207	2.9207	4.4850	4.4850	6.2759	5.4464	5.4464
C2	1.8476		1.5313	2.5486	3.9196	2.4185	1.1026	1.1026	2.1661	2.1661	2.7733	2.7733	4.7338	4.2481	4.2481
C3	2.7657	1.5313		1.5364	2.5563	3.7604	2.1750	2.1750	1.1058	1.1058	2.1694	2.1694	3.5170	2.8258	2.8258
C4	4.1798	2.5486	1.5364		1.5328	4.9658	2.8020	2.8020	2.1726	2.1726	1.1062	1.1062	2.1907	2.1883	2.1883
C5	5.3171	3.9196	2.5563	1.5328		6.2859	4.2283	4.2283	2.7895	2.7895	2.1706	2.1706	1.1019	1.1032	1.1032
H6	1.3579	2.4185	3.7604	4.9658	6.2859		2.6608	2.6608	4.0404	4.0404	5.0971	5.0971	7.1456	6.5022	6.5022
H7	2.4429	1.1026	2.1750	2.8020	4.2283	2.6608		1.7884	3.0847	2.5194	2.5707	3.1256	4.9149	4.4511	4.7952
H8	2.4429	1.1026	2.1750	2.8020	4.2283	2.6608	1.7884		2.5194	3.0847	3.1256	2.5707	4.9149	4.7952	4.4511
H9	2.9207	2.1661	1.1058	2.1726	2.7895	4.0404	3.0847	2.5194		1.7712	3.0842	2.5261	3.8025	3.1536	2.6066
H10	2.9207	2.1661	1.1058	2.1726	2.7895	4.0404	2.5194	3.0847	1.7712		2.5261	3.0842	3.8025	2.6066	3.1536
H11	4.4850	2.7733	2.1694	1.1062	2.1706	5.0971	2.5707	3.1256	3.0842	2.5261		1.7676	2.5156	2.5387	3.0967
H12	4.4850	2.7733	2.1694	1.1062	2.1706	5.0971	3.1256	2.5707	2.5261	3.0842	1.7676		2.5156	3.0967	2.5387
H13	6.2759	4.7338	3.5170	2.1907	1.1019	7.1456	4.9149	4.9149	3.8025	3.8025	2.5156	2.5156		1.7803	1.7803
H14	5.4464	4.2481	2.8258	2.1883	1.1032	6.5022	4.4511	4.7952	3.1536	2.6066	2.5387	3.0967	1.7803		1.7790
H15	5.4464	4.2481	2.8258	2.1883	1.1032	6.5022	4.7952	4.4511	2.6066	3.1536	3.0967	2.5387	1.7803	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.524	S1	C2	H7	109.179
S1	C2	H8	109.179	C2	S1	H6	96.775
C2	C3	C4	112.362	C2	C3	H9	109.391
C2	C3	H10	109.391	C3	C2	H7	110.275
C3	C2	H8	110.275	C3	C4	C5	112.789
C3	C4	H11	109.272	C3	C4	H12	109.272
C4	C3	H9	109.544	C4	C3	H10	109.544
C4	C5	H13	111.451	C4	C5	H14	111.188
C4	C5	H15	111.188	C5	C4	H11	109.614
C5	C4	H12	109.614	H7	C2	H8	108.381
H9	C3	H10	106.432	H11	C4	H12	106.056
H13	C5	H14	107.676	H13	C5	H15	107.676
H14	C5	H15	107.471

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

using model chemistry: PBEPBEultrafine/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	-0.063
2	C	-0.372
3	C	-0.211
4	C	-0.216
5	C	-0.367
6	H	0.071
7	H	0.151
8	H	0.151
9	H	0.130
10	H	0.130
11	H	0.114
12	H	0.114
13	H	0.121
14	H	0.123
15	H	0.123

	x	y	z	Total
	-1.837	0.239	0.000	1.853
CHELPG
AIM
ESP

	x	y	z
x	9.176	-1.558	0.000
y	-1.558	10.960	0.000
z	0.000	0.000	7.367

<r²>	265.395
(<r²>)^1/2	16.291

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

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

States and conformations

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