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	hartrees
Energy at 0K	-556.308004
Energy at 298.15K
HF Energy	-556.308004
Nuclear repulsion energy	222.371895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3037	3016	32.68
2	A'	2982	2961	37.00
3	A'	2965	2944	37.40
4	A'	2956	2936	23.36
5	A'	2947	2926	3.57
6	A'	2619	2601	6.03
7	A'	1460	1450	6.89
8	A'	1447	1437	1.43
9	A'	1436	1426	0.73
10	A'	1431	1422	1.48
11	A'	1361	1352	2.05
12	A'	1343	1334	3.83
13	A'	1288	1279	5.16
14	A'	1202	1194	19.41
15	A'	1102	1094	1.80
16	A'	1050	1043	0.57
17	A'	1012	1005	0.33
18	A'	900	894	2.19
19	A'	821	816	0.68
20	A'	725	720	3.64
21	A'	379	377	0.68
22	A'	310	307	0.72
23	A'	148	147	1.19
24	A"	3033	3012	56.70
25	A"	3030	3009	9.02
26	A"	2994	2973	16.07
27	A"	2970	2950	1.24
28	A"	1448	1438	7.55
29	A"	1290	1281	0.31
30	A"	1263	1254	0.65
31	A"	1187	1179	0.63
32	A"	1035	1028	0.91
33	A"	897	891	1.62
34	A"	768	763	0.00
35	A"	720	715	4.60
36	A"	240	238	0.00
37	A"	163	162	11.11
38	A"	108	107	1.06
39	A"	92	91	4.40

Atom	x (Å)	y (Å)	z (Å)
S1	1.376	-1.864	0.000
C2	-0.244	-0.988	0.000
C3	0.000	0.519	0.000
C4	-1.303	1.325	0.000
C5	-1.065	2.836	0.000
H6	0.879	-3.125	0.000
H7	-0.811	-1.286	0.892
H8	-0.811	-1.286	-0.892
H9	0.602	0.791	-0.883
H10	0.602	0.791	0.883
H11	-1.904	1.046	0.881
H12	-1.904	1.046	-0.881
H13	-2.014	3.391	0.000
H14	-0.495	3.149	0.887
H15	-0.495	3.149	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8416	2.7516	4.1651	5.2964	1.3556	2.4321	2.4321	2.9028	2.9028	4.4722	4.4722	6.2534	5.4239	5.4239
C2	1.8416		1.5265	2.5443	3.9115	2.4136	1.0985	1.0985	2.1586	2.1586	2.7692	2.7692	4.7232	4.2387	4.2387
C3	2.7516	1.5265		1.5321	2.5505	3.7481	2.1704	2.1704	1.1025	1.1025	2.1628	2.1628	3.5077	2.8197	2.8197
C4	4.1651	2.5443	1.5321		1.5292	4.9561	2.8029	2.8029	2.1663	2.1663	1.1026	1.1026	2.1845	2.1828	2.1828
C5	5.2964	3.9115	2.5505	1.5292		6.2700	4.2251	4.2251	2.7825	2.7825	2.1644	2.1644	1.0988	1.0999	1.0999
H6	1.3556	2.4136	3.7481	4.9561	6.2700		2.6521	2.6521	4.0235	4.0235	5.0903	5.0903	7.1289	6.4835	6.4835
H7	2.4321	1.0985	2.1704	2.8029	4.2251	2.6521		1.7845	3.0758	2.5121	2.5749	3.1265	4.9106	4.4461	4.7890
H8	2.4321	1.0985	2.1704	2.8029	4.2251	2.6521	1.7845		2.5121	3.0758	3.1265	2.5749	4.9106	4.7890	4.4461
H9	2.9028	2.1586	1.1025	2.1663	2.7825	4.0235	3.0758	2.5121		1.7651	3.0748	2.5187	3.7923	3.1459	2.6010
H10	2.9028	2.1586	1.1025	2.1663	2.7825	4.0235	2.5121	3.0758	1.7651		2.5187	3.0748	3.7923	2.6010	3.1459
H11	4.4722	2.7692	2.1628	1.1026	2.1644	5.0903	2.5749	3.1265	3.0748	2.5187		1.7623	2.5076	2.5312	3.0877
H12	4.4722	2.7692	2.1628	1.1026	2.1644	5.0903	3.1265	2.5749	2.5187	3.0748	1.7623		2.5076	3.0877	2.5312
H13	6.2534	4.7232	3.5077	2.1845	1.0988	7.1289	4.9106	4.9106	3.7923	3.7923	2.5076	2.5076		1.7752	1.7752
H14	5.4239	4.2387	2.8197	2.1828	1.0999	6.4835	4.4461	4.7890	3.1459	2.6010	2.5312	3.0877	1.7752		1.7743
H15	5.4239	4.2387	2.8197	2.1828	1.0999	6.4835	4.7890	4.4461	2.6010	3.1459	3.0877	2.5312	1.7752	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.206	S1	C2	H7	108.995
S1	C2	H8	108.995	C2	S1	H6	96.859
C2	C3	C4	112.579	C2	C3	H9	109.322
C2	C3	H10	109.322	C3	C2	H7	110.490
C3	C2	H8	110.490	C3	C4	C5	112.842
C3	C4	H11	109.262	C3	C4	H12	109.262
C4	C3	H9	109.537	C4	C3	H10	109.537
C4	C5	H13	111.400	C4	C5	H14	111.189
C4	C5	H15	111.189	C5	C4	H11	109.577
C5	C4	H12	109.577	H7	C2	H8	108.632
H9	C3	H10	106.351	H11	C4	H12	106.095
H13	C5	H14	107.680	H13	C5	H15	107.680
H14	C5	H15	107.516

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.173
2	C	-0.155
3	C	-0.144
4	C	-0.149
5	C	-0.293
6	H	0.086
7	H	0.101
8	H	0.101
9	H	0.091
10	H	0.091
11	H	0.081
12	H	0.081
13	H	0.097
14	H	0.092
15	H	0.092

	x	y	z	Total
	-1.674	0.324	0.000	1.705
CHELPG
AIM
ESP

	x	y	z
x	10.611	-1.723	0.000
y	-1.723	12.700	0.000
z	0.000	0.000	8.405

<r²>	264.231
(<r²>)^1/2	16.255

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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