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	hartrees
Energy at 0K	-556.598208
Energy at 298.15K
HF Energy	-556.598208
Nuclear repulsion energy	221.986090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3043	55.28
2	A'	2995	2995	58.06
3	A'	2974	2974	58.29
4	A'	2969	2969	12.87
5	A'	2958	2958	17.49
6	A'	2573	2573	24.03
7	A'	1499	1499	6.54
8	A'	1487	1487	1.49
9	A'	1475	1475	0.86
10	A'	1471	1471	1.70
11	A'	1398	1398	2.39
12	A'	1378	1378	5.64
13	A'	1327	1327	12.87
14	A'	1246	1246	33.09
15	A'	1117	1117	2.11
16	A'	1050	1050	0.88
17	A'	1017	1017	0.47
18	A'	913	913	2.38
19	A'	834	834	0.81
20	A'	713	713	5.58
21	A'	390	390	0.85
22	A'	315	315	0.96
23	A'	152	152	1.46
24	A"	3050	3050	75.00
25	A"	3039	3039	45.45
26	A"	3008	3008	16.10
27	A"	2982	2982	4.75
28	A"	1492	1492	8.45
29	A"	1328	1328	0.22
30	A"	1301	1301	1.26
31	A"	1216	1216	1.19
32	A"	1071	1071	2.92
33	A"	922	922	3.30
34	A"	786	786	0.37
35	A"	732	732	4.88
36	A"	244	244	0.00
37	A"	160	160	16.45
38	A"	104	104	0.71
39	A"	80	80	6.82

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.867	0.000
C2	-0.239	-0.986	0.000
C3	0.000	0.524	0.000
C4	-1.311	1.323	0.000
C5	-1.080	2.838	0.000
H6	0.880	-3.125	0.000
H7	-0.806	-1.283	0.890
H8	-0.806	-1.283	-0.890
H9	0.599	0.799	-0.881
H10	0.599	0.799	0.881
H11	-1.910	1.041	0.880
H12	-1.910	1.041	-0.880
H13	-2.029	3.387	0.000
H14	-0.512	3.153	0.886
H15	-0.512	3.153	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8492	2.7641	4.1777	5.3122	1.3561	2.4378	2.4378	2.9164	2.9164	4.4830	4.4830	6.2673	5.4399	5.4399
C2	1.8492		1.5291	2.5457	3.9153	2.4138	1.0964	1.0964	2.1599	2.1599	2.7702	2.7702	4.7257	4.2419	4.2419
C3	2.7641	1.5291		1.5351	2.5533	3.7535	2.1697	2.1697	1.1002	1.1002	2.1652	2.1652	3.5096	2.8212	2.8212
C4	4.1777	2.5457	1.5351		1.5324	4.9581	2.7995	2.7995	2.1672	2.1672	1.1010	1.1010	2.1858	2.1846	2.1846
C5	5.3122	3.9153	2.5533	1.5324		6.2765	4.2246	4.2246	2.7839	2.7839	2.1659	2.1659	1.0974	1.0983	1.0983
H6	1.3561	2.4138	3.7535	4.9581	6.2765		2.6511	2.6511	4.0314	4.0314	5.0902	5.0902	7.1325	6.4913	6.4913
H7	2.4378	1.0964	2.1697	2.7995	4.2246	2.6511		1.7804	3.0733	2.5115	2.5726	3.1227	4.9090	4.4458	4.7874
H8	2.4378	1.0964	2.1697	2.7995	4.2246	2.6511	1.7804		2.5115	3.0733	3.1227	2.5726	4.9090	4.7874	4.4458
H9	2.9164	2.1599	1.1002	2.1672	2.7839	4.0314	3.0733	2.5115		1.7624	3.0742	2.5198	3.7925	3.1461	2.6031
H10	2.9164	2.1599	1.1002	2.1672	2.7839	4.0314	2.5115	3.0733	1.7624		2.5198	3.0742	3.7925	2.6031	3.1461
H11	4.4830	2.7702	2.1652	1.1010	2.1659	5.0902	2.5726	3.1227	3.0742	2.5198		1.7598	2.5086	2.5326	3.0873
H12	4.4830	2.7702	2.1652	1.1010	2.1659	5.0902	3.1227	2.5726	2.5198	3.0742	1.7598		2.5086	3.0873	2.5326
H13	6.2673	4.7257	3.5096	2.1858	1.0974	7.1325	4.9090	4.9090	3.7925	3.7925	2.5086	2.5086		1.7727	1.7727
H14	5.4399	4.2419	2.8212	2.1846	1.0983	6.4913	4.4458	4.7874	3.1461	2.6031	2.5326	3.0873	1.7727		1.7716
H15	5.4399	4.2419	2.8212	2.1846	1.0983	6.4913	4.7874	4.4458	2.6031	3.1461	3.0873	2.5326	1.7727	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.446	S1	C2	H7	109.017
S1	C2	H8	109.017	C2	S1	H6	96.499
C2	C3	C4	112.361	C2	C3	H9	109.386
C2	C3	H10	109.386	C3	C2	H7	110.376
C3	C2	H8	110.376	C3	C4	C5	112.687
C3	C4	H11	109.337	C3	C4	H12	109.337
C4	C3	H9	109.544	C4	C3	H10	109.544
C4	C5	H13	111.366	C4	C5	H14	111.211
C4	C5	H15	111.211	C5	C4	H11	109.581
C5	C4	H12	109.581	H7	C2	H8	108.576
H9	C3	H10	106.444	H11	C4	H12	106.105
H13	C5	H14	107.676	H13	C5	H15	107.676
H14	C5	H15	107.513

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

using model chemistry: B97D3/6-311G*

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	-0.121
2	C	-0.532
3	C	-0.400
4	C	-0.380
5	C	-0.600
6	H	0.145
7	H	0.232
8	H	0.232
9	H	0.212
10	H	0.212
11	H	0.195
12	H	0.195
13	H	0.205
14	H	0.202
15	H	0.202

	x	y	z	Total
	-1.876	0.265	0.000	1.895
CHELPG
AIM
ESP

	x	y	z
x	9.930	-1.633	0.000
y	-1.633	11.630	0.000
z	0.000	0.000	7.550

<r²>	265.488
(<r²>)^1/2	16.294

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

using model chemistry: B97D3/6-311G*

States and conformations

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