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	hartrees
Energy at 0K	-550.359439
Energy at 298.15K
HF Energy	-550.359439
Nuclear repulsion energy	221.530033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3104	1.46
2	A'	3391	2980	7.47
3	A'	3383	2973	0.04
4	A'	3358	2951	2.40
5	A'	3353	2947	4.17
6	A'	3021	2656	23.11
7	A'	1713	1506	2.93
8	A'	1704	1497	1.21
9	A'	1691	1486	0.23
10	A'	1681	1478	1.01
11	A'	1595	1402	0.46
12	A'	1562	1373	2.66
13	A'	1486	1306	1.81
14	A'	1387	1219	20.64
15	A'	1248	1097	0.61
16	A'	1179	1036	1.04
17	A'	1153	1014	1.31
18	A'	1058	930	5.35
19	A'	977	859	1.83
20	A'	901	792	0.43
21	A'	409	359	0.71
22	A'	342	301	0.49
23	A'	161	141	0.73
24	A"	3534	3106	2.69
25	A"	3503	3079	5.67
26	A"	3488	3065	0.04
27	A"	3462	3043	4.76
28	A"	1703	1497	4.01
29	A"	1449	1274	0.00
30	A"	1429	1256	0.02
31	A"	1357	1193	0.21
32	A"	1186	1043	0.19
33	A"	1017	894	0.70
34	A"	864	759	0.38
35	A"	793	697	7.66
36	A"	244	214	0.00
37	A"	215	189	12.41
38	A"	115	101	1.05
39	A"	98	86	0.29

Atom	x (Å)	y (Å)	z (Å)
S1	1.440	-1.834	0.000
C2	-0.183	-1.005	0.000
C3	0.000	0.533	0.000
C4	-1.357	1.283	0.000
C5	-1.178	2.818	0.000
H6	0.912	-3.083	0.000
H7	-0.770	-1.296	0.887
H8	-0.770	-1.296	-0.887
H9	0.581	0.833	-0.886
H10	0.581	0.833	0.886
H11	-1.937	0.983	0.886
H12	-1.937	0.983	-0.886
H13	-2.153	3.321	0.000
H14	-0.622	3.144	0.889
H15	-0.622	3.144	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8231	2.7709	4.1879	5.3374	1.3561	2.4411	2.4411	2.9381	2.9381	4.4862	4.4862	6.2834	5.4606	5.4606
C2	1.8231		1.5493	2.5714	3.9498	2.3489	1.1024	1.1024	2.1786	2.1786	2.7950	2.7950	4.7531	4.2654	4.2654
C3	2.7709	1.5493		1.5503	2.5699	3.7294	2.1743	2.1743	1.1010	1.1010	2.1773	2.1773	3.5221	2.8267	2.8267
C4	4.1879	2.5714	1.5503		1.5451	4.9203	2.7903	2.7903	2.1780	2.1780	1.1009	1.1009	2.1878	2.1889	2.1889
C5	5.3374	3.9498	2.5699	1.5451		6.2595	4.2284	4.2284	2.7960	2.7960	2.1748	2.1748	1.0977	1.0976	1.0976
H6	1.3561	2.3489	3.7294	4.9203	6.2595		2.6088	2.6088	4.0280	4.0280	5.0431	5.0431	7.0994	6.4739	6.4739
H7	2.4411	1.1024	2.1743	2.7903	4.2284	2.6088		1.7739	3.0824	2.5214	2.5609	3.1147	4.9010	4.4425	4.7843
H8	2.4411	1.1024	2.1743	2.7903	4.2284	2.6088	1.7739		2.5214	3.0824	3.1147	2.5609	4.9010	4.7843	4.4425
H9	2.9381	2.1786	1.1010	2.1780	2.7960	4.0280	3.0824	2.5214		1.7721	3.0830	2.5230	3.8015	3.1527	2.6055
H10	2.9381	2.1786	1.1010	2.1780	2.7960	4.0280	2.5214	3.0824	1.7721		2.5230	3.0830	3.8015	2.6055	3.1527
H11	4.4862	2.7950	2.1773	1.1009	2.1748	5.0431	2.5609	3.1147	3.0830	2.5230		1.7719	2.5097	2.5296	3.0902
H12	4.4862	2.7950	2.1773	1.1009	2.1748	5.0431	3.1147	2.5609	2.5230	3.0830	1.7719		2.5097	3.0902	2.5296
H13	6.2834	4.7531	3.5221	2.1878	1.0977	7.0994	4.9010	4.9010	3.8015	3.8015	2.5097	2.5097		1.7790	1.7790
H14	5.4606	4.2654	2.8267	2.1889	1.0976	6.4739	4.4425	4.7843	3.1527	2.6055	2.5296	3.0902	1.7790		1.7780
H15	5.4606	4.2654	2.8267	2.1889	1.0976	6.4739	4.7843	4.4425	2.6055	3.1527	3.0902	2.5296	1.7790	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	110.235	S1	C2	H7	110.696
S1	C2	H8	110.696	C2	S1	H6	94.116
C2	C3	C4	112.115	C2	C3	H9	109.412
C2	C3	H10	109.412	C3	C2	H7	108.998
C3	C2	H8	108.998	C3	C4	C5	112.247
C3	C4	H11	109.244	C3	C4	H12	109.244
C4	C3	H9	109.301	C4	C3	H10	109.301
C4	C5	H13	110.615	C4	C5	H14	110.711
C4	C5	H15	110.711	C5	C4	H11	109.405
C5	C4	H12	109.405	H7	C2	H8	107.142
H9	C3	H10	107.175	H11	C4	H12	107.164
H13	C5	H14	108.264	H13	C5	H15	108.264
H14	C5	H15	108.181

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

using model chemistry: mPW1PW91/STO-3G

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	0.075
2	C	-0.220
3	C	-0.140
4	C	-0.136
5	C	-0.231
6	H	-0.018
7	H	0.074
8	H	0.074
9	H	0.075
10	H	0.075
11	H	0.072
12	H	0.072
13	H	0.077
14	H	0.076
15	H	0.076

	x	y	z	Total
	-0.993	-0.179	0.000	1.009
CHELPG
AIM
ESP

	x	y	z
x	4.383	-0.723	0.000
y	-0.723	5.338	0.000
z	0.000	0.000	3.127

<r²>	263.913
(<r²>)^1/2	16.245

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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