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	hartrees
Energy at 0K	-556.636361
Energy at 298.15K
HF Energy	-556.636361
Nuclear repulsion energy	222.675303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3047	3005	41.55
2	A'	2995	2954	45.80
3	A'	2976	2936	47.62
4	A'	2970	2929	18.63
5	A'	2960	2920	8.34
6	A'	2638	2602	8.11
7	A'	1483	1463	5.41
8	A'	1470	1450	1.20
9	A'	1460	1440	0.67
10	A'	1455	1435	1.74
11	A'	1386	1367	1.47
12	A'	1365	1346	3.50
13	A'	1314	1296	5.15
14	A'	1229	1212	23.75
15	A'	1111	1096	1.37
16	A'	1045	1031	0.63
17	A'	1010	996	0.21
18	A'	909	897	1.65
19	A'	831	820	0.37
20	A'	719	709	4.34
21	A'	387	382	0.72
22	A'	314	310	0.74
23	A'	151	149	1.17
24	A"	3048	3006	61.76
25	A"	3042	3000	24.29
26	A"	3009	2967	15.46
27	A"	2985	2944	2.19
28	A"	1472	1452	6.62
29	A"	1312	1294	0.32
30	A"	1284	1267	0.67
31	A"	1206	1189	0.54
32	A"	1055	1040	1.16
33	A"	913	901	1.53
34	A"	780	770	0.01
35	A"	728	718	3.78
36	A"	240	237	0.01
37	A"	160	157	10.64
38	A"	101	99	0.60
39	A"	81	80	4.57

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.858	0.000
C2	-0.235	-0.988	0.000
C3	0.000	0.521	0.000
C4	-1.309	1.317	0.000
C5	-1.081	2.830	0.000
H6	0.893	-3.111	0.000
H7	-0.801	-1.285	0.888
H8	-0.801	-1.285	-0.888
H9	0.597	0.797	-0.880
H10	0.597	0.797	0.880
H11	-1.905	1.034	0.878
H12	-1.905	1.034	-0.878
H13	-2.030	3.377	0.000
H14	-0.514	3.142	0.884
H15	-0.514	3.142	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8379	2.7522	4.1630	5.2959	1.3456	2.4267	2.4267	2.9050	2.9050	4.4662	4.4662	6.2488	5.4206	5.4206
C2	1.8379		1.5273	2.5425	3.9099	2.4050	1.0943	1.0943	2.1562	2.1562	2.7650	2.7650	4.7185	4.2327	4.2327
C3	2.7522	1.5273		1.5321	2.5489	3.7409	2.1663	2.1663	1.0979	1.0979	2.1593	2.1593	3.5029	2.8134	2.8134
C4	4.1630	2.5425	1.5321		1.5301	4.9458	2.7957	2.7957	2.1627	2.1627	1.0983	1.0983	2.1819	2.1788	2.1788
C5	5.2959	3.9099	2.5489	1.5301		6.2604	4.2186	4.2186	2.7787	2.7787	2.1624	2.1624	1.0950	1.0960	1.0960
H6	1.3456	2.4050	3.7409	4.9458	6.2604		2.6451	2.6451	4.0165	4.0165	5.0778	5.0778	7.1158	6.4706	6.4706
H7	2.4267	1.0943	2.1663	2.7957	4.2186	2.6451		1.7768	3.0677	2.5070	2.5680	3.1171	4.9016	4.4362	4.7774
H8	2.4267	1.0943	2.1663	2.7957	4.2186	2.6451	1.7768		2.5070	3.0677	3.1171	2.5680	4.9016	4.7774	4.4362
H9	2.9050	2.1562	1.0979	2.1627	2.7787	4.0165	3.0677	2.5070		1.7591	3.0666	2.5127	3.7850	3.1380	2.5952
H10	2.9050	2.1562	1.0979	2.1627	2.7787	4.0165	2.5070	3.0677	1.7591		2.5127	3.0666	3.7850	2.5952	3.1380
H11	4.4662	2.7650	2.1593	1.0983	2.1624	5.0778	2.5680	3.1171	3.0666	2.5127		1.7569	2.5050	2.5259	3.0802
H12	4.4662	2.7650	2.1593	1.0983	2.1624	5.0778	3.1171	2.5680	2.5127	3.0666	1.7569		2.5050	3.0802	2.5259
H13	6.2488	4.7185	3.5029	2.1819	1.0950	7.1158	4.9016	4.9016	3.7850	3.7850	2.5050	2.5050		1.7705	1.7705
H14	5.4206	4.2327	2.8134	2.1788	1.0960	6.4706	4.4362	4.7774	3.1380	2.5952	2.5259	3.0802	1.7705		1.7689
H15	5.4206	4.2327	2.8134	2.1788	1.0960	6.4706	4.7774	4.4362	2.5952	3.1380	3.0802	2.5259	1.7705	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.399	S1	C2	H7	109.067
S1	C2	H8	109.067	C2	S1	H6	96.913
C2	C3	C4	112.417	C2	C3	H9	109.353
C2	C3	H10	109.353	C3	C2	H7	110.359
C3	C2	H8	110.359	C3	C4	C5	112.689
C3	C4	H11	109.241	C3	C4	H12	109.241
C4	C3	H9	109.529	C4	C3	H10	109.529
C4	C5	H13	111.358	C4	C5	H14	111.048
C4	C5	H15	111.048	C5	C4	H11	109.618
C5	C4	H12	109.618	H7	C2	H8	108.560
H9	C3	H10	106.482	H11	C4	H12	106.225
H13	C5	H14	107.812	H13	C5	H15	107.812
H14	C5	H15	107.595

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

using model chemistry: B97D3/Def2TZVPP

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	-0.193
2	C	-0.075
3	C	-0.030
4	C	-0.036
5	C	-0.181
6	H	0.084
7	H	0.067
8	H	0.067
9	H	0.040
10	H	0.040
11	H	0.029
12	H	0.029
13	H	0.055
14	H	0.051
15	H	0.051

	x	y	z	Total
	-1.664	0.334	0.000	1.698
CHELPG
AIM
ESP

	x	y	z
x	10.690	-1.754	0.000
y	-1.754	12.621	0.000
z	0.000	0.000	8.537

<r²>	263.801
(<r²>)^1/2	16.242

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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