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	hartrees
Energy at 0K	-552.095663
Energy at 298.15K
HF Energy	-552.095663
Nuclear repulsion energy	222.941398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3255	2938	43.72
2	A'	3235	2920	30.32
3	A'	3209	2897	20.09
4	A'	3199	2887	6.73
5	A'	3193	2882	28.48
6	A'	2887	2606	19.40
7	A'	1676	1513	7.89
8	A'	1665	1503	4.34
9	A'	1656	1495	0.68
10	A'	1649	1489	4.64
11	A'	1576	1423	4.68
12	A'	1519	1371	2.74
13	A'	1487	1342	12.21
14	A'	1414	1276	18.53
15	A'	1232	1112	5.96	11.39	0.26	0.41
16	A'	1111	1003	4.13
17	A'	1073	968	0.89
18	A'	992	895	1.24
19	A'	915	826	0.93
20	A'	788	711	5.07
21	A'	423	382	1.01
22	A'	345	312	1.12
23	A'	168	151	1.50
24	A"	3289	2969	35.22
25	A"	3262	2944	51.27
26	A"	3244	2928	0.02
27	A"	3221	2907	1.05
28	A"	1673	1510	8.56
29	A"	1476	1332	0.09
30	A"	1453	1311	0.72
31	A"	1362	1229	0.65
32	A"	1208	1090	0.38
33	A"	1030	930	2.23
34	A"	874	789	0.00
35	A"	806	727	5.81
36	A"	261	235	0.05
37	A"	210	189	21.31
38	A"	120	108	3.00
39	A"	103	93	2.76

Atom	x (Å)	y (Å)	z (Å)
S1	1.421	-1.832	0.000
C2	-0.206	-0.994	0.000
C3	0.000	0.533	0.000
C4	-1.347	1.282	0.000
C5	-1.148	2.810	0.000
H6	0.980	-3.084	0.000
H7	-0.760	-1.288	0.880
H8	-0.760	-1.288	-0.880
H9	0.573	0.819	-0.876
H10	0.573	0.819	0.876
H11	-1.919	0.990	0.875
H12	-1.919	0.990	-0.875
H13	-2.103	3.324	0.000
H14	-0.595	3.123	0.879
H15	-0.595	3.123	-0.879

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8296	2.7591	4.1658	5.3053	1.3275	2.4139	2.4139	2.9180	2.9180	4.4593	4.4593	6.2453	5.4206	5.4206
C2	1.8296		1.5406	2.5455	3.9185	2.4033	1.0812	1.0812	2.1583	2.1583	2.7636	2.7636	4.7164	4.2269	4.2269
C3	2.7591	1.5406		1.5406	2.5498	3.7478	2.1610	2.1610	1.0848	1.0848	2.1581	2.1581	3.4946	2.7984	2.7984
C4	4.1658	2.5455	1.5406		1.5407	4.9472	2.7790	2.7790	2.1597	2.1597	1.0855	1.0855	2.1781	2.1739	2.1739
C5	5.3053	3.9185	2.5498	1.5407		6.2665	4.2092	4.2092	2.7735	2.7735	2.1610	2.1610	1.0843	1.0847	1.0847
H6	1.3275	2.4033	3.7478	4.9472	6.2665		2.6511	2.6511	4.0210	4.0210	5.0765	5.0765	7.1115	6.4635	6.4635
H7	2.4139	1.0812	2.1610	2.7790	4.2092	2.6511		1.7601	3.0496	2.4933	2.5562	3.1006	4.8839	4.4138	4.7513
H8	2.4139	1.0812	2.1610	2.7790	4.2092	2.6511	1.7601		2.4933	3.0496	3.1006	2.5562	4.8839	4.7513	4.4138
H9	2.9180	2.1583	1.0848	2.1597	2.7735	4.0210	3.0496	2.4933		1.7519	3.0501	2.4976	3.7685	3.1222	2.5825
H10	2.9180	2.1583	1.0848	2.1597	2.7735	4.0210	2.4933	3.0496	1.7519		2.4976	3.0501	3.7685	2.5825	3.1222
H11	4.4593	2.7636	2.1581	1.0855	2.1610	5.0765	2.5562	3.1006	3.0501	2.4976		1.7496	2.4995	2.5101	3.0620
H12	4.4593	2.7636	2.1581	1.0855	2.1610	5.0765	3.1006	2.5562	2.4976	3.0501	1.7496		2.4995	3.0620	2.5101
H13	6.2453	4.7164	3.4946	2.1781	1.0843	7.1115	4.8839	4.8839	3.7685	3.7685	2.4995	2.4995		1.7569	1.7569
H14	5.4206	4.2269	2.7984	2.1739	1.0847	6.4635	4.4138	4.7513	3.1222	2.5825	2.5101	3.0620	1.7569		1.7574
H15	5.4206	4.2269	2.7984	2.1739	1.0847	6.4635	4.7513	4.4138	2.5825	3.1222	3.0620	2.5101	1.7569	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.610	S1	C2	H7	109.340
S1	C2	H8	109.340	C2	S1	H6	97.882
C2	C3	C4	111.405	C2	C3	H9	109.361
C2	C3	H10	109.361	C3	C2	H7	109.782
C3	C2	H8	109.782	C3	C4	C5	111.685
C3	C4	H11	109.302	C3	C4	H12	109.302
C4	C3	H9	109.468	C4	C3	H10	109.468
C4	C5	H13	110.951	C4	C5	H14	110.589
C4	C5	H15	110.589	C5	C4	H11	109.526
C5	C4	H12	109.526	H7	C2	H8	108.971
H9	C3	H10	107.701	H11	C4	H12	107.402
H13	C5	H14	108.200	H13	C5	H15	108.200
H14	C5	H15	108.214

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

using model chemistry: HF/3-21G*

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	-0.053
2	C	-0.575
3	C	-0.428
4	C	-0.420
5	C	-0.583
6	H	0.115
7	H	0.235
8	H	0.235
9	H	0.225
10	H	0.225
11	H	0.208
12	H	0.208
13	H	0.204
14	H	0.202
15	H	0.202

	x	y	z	Total
	-1.864	0.199	0.000	1.875
CHELPG
AIM
ESP

	x	y	z
x	8.188	-1.352	0.000
y	-1.352	9.583	0.000
z	0.000	0.000	6.498

<r²>	264.242
(<r²>)^1/2	16.256

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

using model chemistry: HF/3-21G*

States and conformations

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