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	hartrees
Energy at 0K	-556.518974
Energy at 298.15K
HF Energy	-556.518974
Nuclear repulsion energy	223.429615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2996	28.18
2	A'	3095	2942	32.51
3	A'	3073	2920	40.58
4	A'	3070	2918	12.68
5	A'	3064	2912	3.61
6	A'	2748	2612	14.57
7	A'	1526	1451	4.19
8	A'	1514	1439	1.58
9	A'	1506	1432	2.06
10	A'	1504	1429	0.69
11	A'	1432	1361	3.32
12	A'	1421	1350	4.95
13	A'	1353	1286	11.38
14	A'	1267	1204	23.98
15	A'	1150	1093	2.21
16	A'	1096	1041	0.36
17	A'	1060	1007	0.37
18	A'	938	891	3.22
19	A'	846	804	2.32
20	A'	775	737	3.42
21	A'	395	376	0.92
22	A'	328	312	0.97
23	A'	150	142	1.75
24	A"	3156	2999	41.37
25	A"	3151	2995	22.35
26	A"	3119	2965	16.44
27	A"	3099	2945	1.48
28	A"	1516	1441	7.14
29	A"	1344	1277	0.21
30	A"	1321	1256	1.00
31	A"	1241	1179	0.55
32	A"	1094	1040	0.92
33	A"	942	895	1.84
34	A"	803	763	0.01
35	A"	751	713	3.60
36	A"	258	245	0.00
37	A"	138	131	1.38
38	A"	110	105	0.28
39	A"	98i	93i	24.03

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.845	0.000
C2	-0.235	-0.987	0.000
C3	0.000	0.520	0.000
C4	-1.310	1.307	0.000
C5	-1.076	2.815	0.000
H6	0.895	-3.096	0.000
H7	-0.802	-1.279	0.888
H8	-0.802	-1.279	-0.888
H9	0.594	0.795	-0.880
H10	0.594	0.795	0.880
H11	-1.903	1.024	0.879
H12	-1.903	1.024	-0.879
H13	-2.020	3.366	0.000
H14	-0.508	3.122	0.883
H15	-0.508	3.122	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8300	2.7388	4.1444	5.2687	1.3421	2.4237	2.4237	2.8924	2.8924	4.4478	4.4478	6.2228	5.3869	5.3869
C2	1.8300		1.5248	2.5328	3.8938	2.3935	1.0932	1.0932	2.1535	2.1535	2.7555	2.7555	4.7042	4.2109	4.2109
C3	2.7388	1.5248		1.5281	2.5351	3.7255	2.1605	2.1605	1.0971	1.0971	2.1553	2.1553	3.4901	2.7941	2.7941
C4	4.1444	2.5328	1.5281		1.5263	4.9245	2.7807	2.7807	2.1592	2.1592	1.0970	1.0970	2.1780	2.1717	2.1717
C5	5.2687	3.8938	2.5351	1.5263		6.2317	4.1982	4.1982	2.7651	2.7651	2.1597	2.1597	1.0928	1.0943	1.0943
H6	1.3421	2.3935	3.7255	4.9245	6.2317		2.6405	2.6405	4.0013	4.0013	5.0570	5.0570	7.0894	6.4353	6.4353
H7	2.4237	1.0932	2.1605	2.7807	4.1982	2.6405		1.7754	3.0623	2.5006	2.5519	3.1035	4.8831	4.4103	4.7527
H8	2.4237	1.0932	2.1605	2.7807	4.1982	2.6405	1.7754		2.5006	3.0623	3.1035	2.5519	4.8831	4.7527	4.4103
H9	2.8924	2.1535	1.0971	2.1592	2.7651	4.0013	3.0623	2.5006		1.7601	3.0625	2.5073	3.7707	3.1203	2.5742
H10	2.8924	2.1535	1.0971	2.1592	2.7651	4.0013	2.5006	3.0623	1.7601		2.5073	3.0625	3.7707	2.5742	3.1203
H11	4.4478	2.7555	2.1553	1.0970	2.1597	5.0570	2.5519	3.1035	3.0625	2.5073		1.7570	2.5043	2.5192	3.0742
H12	4.4478	2.7555	2.1553	1.0970	2.1597	5.0570	3.1035	2.5519	2.5073	3.0625	1.7570		2.5043	3.0742	2.5192
H13	6.2228	4.7042	3.4901	2.1780	1.0928	7.0894	4.8831	4.8831	3.7707	3.7707	2.5043	2.5043		1.7684	1.7684
H14	5.3869	4.2109	2.7941	2.1717	1.0943	6.4353	4.4103	4.7527	3.1203	2.5742	2.5192	3.0742	1.7684		1.7669
H15	5.3869	4.2109	2.7941	2.1717	1.0943	6.4353	4.7527	4.4103	2.5742	3.1203	3.0742	2.5192	1.7684	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.115	S1	C2	H7	109.424
S1	C2	H8	109.424	C2	S1	H6	96.768
C2	C3	C4	112.124	C2	C3	H9	109.364
C2	C3	H10	109.364	C3	C2	H7	110.136
C3	C2	H8	110.136	C3	C4	C5	112.201
C3	C4	H11	109.278	C3	C4	H12	109.278
C4	C3	H9	109.579	C4	C3	H10	109.579
C4	C5	H13	111.456	C4	C5	H14	110.861
C4	C5	H15	110.861	C5	C4	H11	109.747
C5	C4	H12	109.747	H7	C2	H8	108.592
H9	C3	H10	106.680	H11	C4	H12	106.421
H13	C5	H14	107.919	H13	C5	H15	107.919
H14	C5	H15	107.673

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

using model chemistry: M06-2X/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	-0.044
2	C	-0.375
3	C	-0.222
4	C	-0.222
5	C	-0.363
6	H	0.064
7	H	0.151
8	H	0.151
9	H	0.130
10	H	0.130
11	H	0.115
12	H	0.115
13	H	0.124
14	H	0.123
15	H	0.123

	x	y	z	Total
	-1.807	0.192	0.000	1.818
CHELPG
AIM
ESP

	x	y	z
x	8.976	-1.408	0.000
y	-1.408	10.490	0.000
z	0.000	0.000	7.314

<r²>	261.406
(<r²>)^1/2	16.168

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

using model chemistry: M06-2X/6-31G**

States and conformations

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