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	hartrees
Energy at 0K	-556.652915
Energy at 298.15K
HF Energy	-556.652915
Nuclear repulsion energy	222.287429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2992	45.15
2	A'	3070	2946	41.58
3	A'	3048	2924	46.49
4	A'	3044	2920	16.09
5	A'	3033	2909	16.58
6	A'	2708	2598	31.59
7	A'	1551	1488	2.52
8	A'	1538	1476	0.93
9	A'	1528	1466	1.47
10	A'	1523	1461	2.10
11	A'	1446	1388	1.27
12	A'	1414	1357	5.64
13	A'	1356	1301	10.89
14	A'	1271	1220	33.83
15	A'	1144	1098	1.74
16	A'	1072	1029	0.70
17	A'	1039	997	0.62
18	A'	932	894	2.69
19	A'	854	819	1.08
20	A'	740	710	5.12
21	A'	381	366	0.91
22	A'	313	300	1.28
23	A'	149	143	1.64
24	A"	3126	2999	53.17
25	A"	3117	2990	42.63
26	A"	3086	2961	17.62
27	A"	3060	2936	4.40
28	A"	1542	1480	5.83
29	A"	1352	1297	0.19
30	A"	1326	1272	0.94
31	A"	1247	1197	0.46
32	A"	1089	1045	1.17
33	A"	933	895	1.78
34	A"	795	763	0.03
35	A"	741	711	3.83
36	A"	249	239	0.00
37	A"	155	148	11.87
38	A"	105	101	0.32
39	A"	85	82	12.53

Atom	x (Å)	y (Å)	z (Å)
S1	1.394	-1.856	0.000
C2	-0.233	-0.990	0.000
C3	0.000	0.524	0.000
C4	-1.318	1.313	0.000
C5	-1.095	2.830	0.000
H6	0.910	-3.113	0.000
H7	-0.797	-1.288	0.889
H8	-0.797	-1.288	-0.889
H9	0.594	0.800	-0.882
H10	0.594	0.800	0.882
H11	-1.912	1.030	0.880
H12	-1.912	1.030	-0.880
H13	-2.048	3.369	0.000
H14	-0.530	3.145	0.886
H15	-0.530	3.145	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8432	2.7576	4.1706	5.3051	1.3468	2.4322	2.4322	2.9101	2.9101	4.4751	4.4751	6.2569	5.4305	5.4305
C2	1.8432		1.5313	2.5453	3.9152	2.4114	1.0947	1.0947	2.1594	2.1594	2.7693	2.7693	4.7218	4.2386	4.2386
C3	2.7576	1.5313		1.5361	2.5525	3.7486	2.1702	2.1702	1.0981	1.0981	2.1645	2.1645	3.5061	2.8169	2.8169
C4	4.1706	2.5453	1.5361		1.5329	4.9549	2.7977	2.7977	2.1667	2.1667	1.0988	1.0988	2.1823	2.1818	2.1818
C5	5.3051	3.9152	2.5525	1.5329		6.2713	4.2230	4.2230	2.7835	2.7835	2.1637	2.1637	1.0957	1.0965	1.0965
H6	1.3468	2.4114	3.7486	4.9549	6.2713		2.6527	2.6527	4.0229	4.0229	5.0889	5.0889	7.1253	6.4818	6.4818
H7	2.4322	1.0947	2.1702	2.7977	4.2230	2.6527		1.7786	3.0709	2.5090	2.5716	3.1215	4.9038	4.4409	4.7825
H8	2.4322	1.0947	2.1702	2.7977	4.2230	2.6527	1.7786		2.5090	3.0709	3.1215	2.5716	4.9038	4.7825	4.4409
H9	2.9101	2.1594	1.0981	2.1667	2.7835	4.0229	3.0709	2.5090		1.7630	3.0713	2.5159	3.7894	3.1440	2.6004
H10	2.9101	2.1594	1.0981	2.1667	2.7835	4.0229	2.5090	3.0709	1.7630		2.5159	3.0713	3.7894	2.6004	3.1440
H11	4.4751	2.7693	2.1645	1.0988	2.1637	5.0889	2.5716	3.1215	3.0713	2.5159		1.7601	2.5035	2.5264	3.0822
H12	4.4751	2.7693	2.1645	1.0988	2.1637	5.0889	3.1215	2.5716	2.5159	3.0713	1.7601		2.5035	3.0822	2.5264
H13	6.2569	4.7218	3.5061	2.1823	1.0957	7.1253	4.9038	4.9038	3.7894	3.7894	2.5035	2.5035		1.7717	1.7717
H14	5.4305	4.2386	2.8169	2.1818	1.0965	6.4818	4.4409	4.7825	3.1440	2.6004	2.5264	3.0822	1.7717		1.7711
H15	5.4305	4.2386	2.8169	2.1818	1.0965	6.4818	4.7825	4.4409	2.6004	3.1440	3.0822	2.5264	1.7717	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.260	S1	C2	H7	109.085
S1	C2	H8	109.085	C2	S1	H6	96.980
C2	C3	C4	112.155	C2	C3	H9	109.318
C2	C3	H10	109.318	C3	C2	H7	110.362
C3	C2	H8	110.362	C3	C4	C5	112.544
C3	C4	H11	109.338	C3	C4	H12	109.338
C4	C3	H9	109.557	C4	C3	H10	109.557
C4	C5	H13	111.149	C4	C5	H14	111.062
C4	C5	H15	111.062	C5	C4	H11	109.499
C5	C4	H12	109.499	H7	C2	H8	108.659
H9	C3	H10	106.790	H11	C4	H12	106.436
H13	C5	H14	107.843	H13	C5	H15	107.843
H14	C5	H15	107.726

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

using model chemistry: TPSSh/6-31G*

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	-0.093
2	C	-0.440
3	C	-0.297
4	C	-0.289
5	C	-0.479
6	H	0.096
7	H	0.189
8	H	0.189
9	H	0.170
10	H	0.170
11	H	0.153
12	H	0.153
13	H	0.160
14	H	0.159
15	H	0.159

	x	y	z	Total
	-1.893	0.249	0.000	1.910
CHELPG
AIM
ESP

	x	y	z
x	8.926	-1.487	0.000
y	-1.487	10.533	0.000
z	0.000	0.000	7.192

<r²>	264.291
(<r²>)^1/2	16.257

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

using model chemistry: TPSSh/6-31G*

States and conformations

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