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	hartrees
Energy at 0K	-553.688385
Energy at 298.15K
HF Energy	-553.688385
Nuclear repulsion energy	221.058009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3036	22.53
2	A'	3132	3003	28.58
3	A'	3122	2993	3.23
4	A'	3116	2987	3.60
5	A'	3100	2972	18.84
6	A'	2529	2425	30.03
7	A'	1579	1514	10.41
8	A'	1566	1502	4.61
9	A'	1558	1494	0.75
10	A'	1544	1480	4.01
11	A'	1479	1418	5.72
12	A'	1433	1374	3.79
13	A'	1393	1335	13.31
14	A'	1305	1251	25.10
15	A'	1160	1112	7.18
16	A'	1081	1036	1.70
17	A'	1039	996	1.60
18	A'	944	905	3.06
19	A'	823	789	3.50
20	A'	722	692	8.15
21	A'	404	387	1.47
22	A'	326	313	2.00
23	A'	159	153	2.28
24	A"	3198	3066	29.35
25	A"	3185	3053	21.01
26	A"	3166	3035	0.79
27	A"	3146	3016	0.57
28	A"	1576	1511	10.63
29	A"	1390	1332	0.06
30	A"	1366	1310	0.71
31	A"	1276	1223	0.78
32	A"	1122	1076	0.03
33	A"	971	931	2.71
34	A"	832	798	0.00
35	A"	782	750	7.38
36	A"	293	281	0.01
37	A"	177	169	18.17
38	A"	132	127	10.72
39	A"	116	111	8.04

Atom	x (Å)	y (Å)	z (Å)
S1	1.371	-1.889	0.000
C2	-0.287	-0.979	0.000
C3	0.000	0.527	0.000
C4	-1.308	1.343	0.000
C5	-1.019	2.857	0.000
H6	0.871	-3.163	0.000
H7	-0.843	-1.266	0.894
H8	-0.843	-1.266	-0.894
H9	0.593	0.784	-0.886
H10	0.593	0.784	0.886
H11	-1.900	1.078	0.884
H12	-1.900	1.078	-0.884
H13	-1.947	3.438	0.000
H14	-0.439	3.133	0.887
H15	-0.439	3.133	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8917	2.7779	4.1984	5.3143	1.3685	2.4678	2.4678	2.9215	2.9215	4.5041	4.5041	6.2753	5.4118	5.4118
C2	1.8917		1.5328	2.5367	3.9054	2.4723	1.0915	1.0915	2.1604	2.1604	2.7594	2.7594	4.7179	4.2094	4.2094
C3	2.7779	1.5328		1.5420	2.5436	3.7913	2.1737	2.1737	1.0965	1.0965	2.1672	2.1672	3.5016	2.7880	2.7880
C4	4.1984	2.5367	1.5420		1.5413	5.0056	2.7974	2.7974	2.1708	2.1708	1.0968	1.0968	2.1894	2.1784	2.1784
C5	5.3143	3.9054	2.5436	1.5413		6.3101	4.2230	4.2230	2.7717	2.7717	2.1736	2.1736	1.0938	1.0951	1.0951
H6	1.3685	2.4723	3.7913	5.0056	6.3101		2.7086	2.7086	4.0548	4.0548	5.1428	5.1428	7.1768	6.4920	6.4920
H7	2.4678	1.0915	2.1737	2.7974	4.2230	2.7086		1.7887	3.0715	2.5033	2.5715	3.1266	4.9135	4.4179	4.7634
H8	2.4678	1.0915	2.1737	2.7974	4.2230	2.7086	1.7887		2.5033	3.0715	3.1266	2.5715	4.9135	4.7634	4.4179
H9	2.9215	2.1604	1.0965	2.1708	2.7717	4.0548	3.0715	2.5033		1.7710	3.0718	2.5108	3.7782	3.1186	2.5660
H10	2.9215	2.1604	1.0965	2.1708	2.7717	4.0548	2.5033	3.0715	1.7710		2.5108	3.0718	3.7782	2.5660	3.1186
H11	4.5041	2.7594	2.1672	1.0968	2.1736	5.1428	2.5715	3.1266	3.0718	2.5108		1.7684	2.5204	2.5218	3.0816
H12	4.5041	2.7594	2.1672	1.0968	2.1736	5.1428	3.1266	2.5715	2.5108	3.0718	1.7684		2.5204	3.0816	2.5218
H13	6.2753	4.7179	3.5016	2.1894	1.0938	7.1768	4.9135	4.9135	3.7782	3.7782	2.5204	2.5204		1.7750	1.7750
H14	5.4118	4.2094	2.7880	2.1784	1.0951	6.4920	4.4179	4.7634	3.1186	2.5660	2.5218	3.0816	1.7750		1.7737
H15	5.4118	4.2094	2.7880	2.1784	1.0951	6.4920	4.7634	4.4179	2.5660	3.1186	3.0816	2.5218	1.7750	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	107.964	S1	C2	H7	108.648
S1	C2	H8	108.648	C2	S1	H6	97.335
C2	C3	C4	111.174	C2	C3	H9	109.383
C2	C3	H10	109.383	C3	C2	H7	110.728
C3	C2	H8	110.728	C3	C4	C5	111.170
C3	C4	H11	109.261	C3	C4	H12	109.261
C4	C3	H9	109.558	C4	C3	H10	109.558
C4	C5	H13	111.242	C4	C5	H14	110.293
C4	C5	H15	110.293	C5	C4	H11	109.811
C5	C4	H12	109.811	H7	C2	H8	110.052
H9	C3	H10	107.716	H11	C4	H12	107.448
H13	C5	H14	108.379	H13	C5	H15	108.379
H14	C5	H15	108.168

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

using model chemistry: M06-2X/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	0.014
2	C	-0.633
3	C	-0.386
4	C	-0.403
5	C	-0.568
6	H	0.077
7	H	0.236
8	H	0.236
9	H	0.217
10	H	0.217
11	H	0.199
12	H	0.199
13	H	0.199
14	H	0.197
15	H	0.197

	x	y	z	Total
	-2.108	0.186	0.000	2.116
CHELPG
AIM
ESP

	x	y	z
x	8.367	-1.501	0.000
y	-1.501	10.168	0.000
z	0.000	0.000	6.265

<r²>	266.167
(<r²>)^1/2	16.315

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

using model chemistry: M06-2X/3-21G

States and conformations

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