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	hartrees
Energy at 0K	-556.592789
Energy at 298.15K
HF Energy	-556.592789
Nuclear repulsion energy	223.656215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2968	25.76
2	A'	3094	2927	30.60
3	A'	3072	2907	28.26
4	A'	3064	2899	2.18
5	A'	3062	2897	20.30
6	A'	2749	2601	5.87
7	A'	1521	1439	9.63
8	A'	1509	1428	2.18
9	A'	1501	1420	1.02
10	A'	1499	1418	1.03
11	A'	1425	1349	4.61
12	A'	1419	1343	3.67
13	A'	1355	1283	10.20
14	A'	1271	1203	21.52
15	A'	1148	1087	2.36
16	A'	1093	1034	0.35
17	A'	1055	998	0.15
18	A'	938	888	2.39
19	A'	844	798	2.46
20	A'	772	730	2.47
21	A'	398	377	0.91
22	A'	330	312	0.87
23	A'	153	144	1.67
24	A"	3152	2982	23.35
25	A"	3140	2971	33.15
26	A"	3115	2947	8.96
27	A"	3094	2928	0.70
28	A"	1509	1428	9.21
29	A"	1348	1276	0.32
30	A"	1324	1253	0.98
31	A"	1241	1175	0.72
32	A"	1093	1035	1.23
33	A"	947	896	1.71
34	A"	809	766	0.00
35	A"	757	716	3.44
36	A"	263	249
37	A"	142	134	1.31
38	A"	116	110	0.31
39	A"	93i	88i	22.41

Atom	x (Å)	y (Å)	z (Å)
S1	1.370	-1.851	0.000
C2	-0.245	-0.984	0.000
C3	0.000	0.518	0.000
C4	-1.302	1.314	0.000
C5	-1.055	2.819	0.000
H6	0.878	-3.102	0.000
H7	-0.809	-1.274	0.887
H8	-0.809	-1.274	-0.887
H9	0.594	0.788	-0.878
H10	0.594	0.788	0.878
H11	-1.895	1.037	0.877
H12	-1.895	1.037	-0.877
H13	-1.991	3.377	0.000
H14	-0.485	3.118	0.882
H15	-0.485	3.118	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8328	2.7360	4.1417	5.2614	1.3444	2.4222	2.4222	2.8873	2.8873	4.4459	4.4459	6.2152	5.3766	5.3766
C2	1.8328		1.5220	2.5296	3.8882	2.3972	1.0898	1.0898	2.1488	2.1488	2.7524	2.7524	4.6980	4.2031	4.2031
C3	2.7360	1.5220		1.5261	2.5312	3.7247	2.1564	2.1564	1.0941	1.0941	2.1514	2.1514	3.4846	2.7884	2.7884
C4	4.1417	2.5296	1.5261		1.5246	4.9248	2.7794	2.7794	2.1546	2.1546	1.0940	1.0940	2.1753	2.1679	2.1679
C5	5.2614	3.8882	2.5312	1.5246		6.2282	4.1944	4.1944	2.7592	2.7592	2.1558	2.1558	1.0904	1.0918	1.0918
H6	1.3444	2.3972	3.7247	4.9248	6.2282		2.6412	2.6412	3.9981	3.9981	5.0587	5.0587	7.0862	6.4286	6.4286
H7	2.4222	1.0898	2.1564	2.7794	4.1944	2.6412		1.7732	3.0552	2.4940	2.5531	3.1028	4.8799	4.4039	4.7456
H8	2.4222	1.0898	2.1564	2.7794	4.1944	2.6412	1.7732		2.4940	3.0552	3.1028	2.5531	4.8799	4.7456	4.4039
H9	2.8873	2.1488	1.0941	2.1546	2.7592	3.9981	3.0552	2.4940		1.7564	3.0555	2.5012	3.7629	3.1130	2.5678
H10	2.8873	2.1488	1.0941	2.1546	2.7592	3.9981	2.4940	3.0552	1.7564		2.5012	3.0555	3.7629	2.5678	3.1130
H11	4.4459	2.7524	2.1514	1.0940	2.1558	5.0587	2.5531	3.1028	3.0555	2.5012		1.7534	2.5007	2.5137	3.0677
H12	4.4459	2.7524	2.1514	1.0940	2.1558	5.0587	3.1028	2.5531	2.5012	3.0555	1.7534		2.5007	3.0677	2.5137
H13	6.2152	4.6980	3.4846	2.1753	1.0904	7.0862	4.8799	4.8799	3.7629	3.7629	2.5007	2.5007		1.7647	1.7647
H14	5.3766	4.2031	2.7884	2.1679	1.0918	6.4286	4.4039	4.7456	3.1130	2.5678	2.5137	3.0677	1.7647		1.7633
H15	5.3766	4.2031	2.7884	2.1679	1.0918	6.4286	4.7456	4.4039	2.5678	3.1130	3.0677	2.5137	1.7647	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.935	S1	C2	H7	109.296
S1	C2	H8	109.296	C2	S1	H6	96.760
C2	C3	C4	112.177	C2	C3	H9	109.351
C2	C3	H10	109.351	C3	C2	H7	110.207
C3	C2	H8	110.207	C3	C4	C5	112.133
C3	C4	H11	109.284	C3	C4	H12	109.284
C4	C3	H9	109.523	C4	C3	H10	109.523
C4	C5	H13	111.494	C4	C5	H14	110.818
C4	C5	H15	110.818	C5	C4	H11	109.728
C5	C4	H12	109.728	H7	C2	H8	108.881
H9	C3	H10	106.767	H11	C4	H12	106.525
H13	C5	H14	107.929	H13	C5	H15	107.929
H14	C5	H15	107.702

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

using model chemistry: M06-2X/TZVP

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	-0.104
2	C	-0.339
3	C	-0.291
4	C	-0.267
5	C	-0.407
6	H	0.089
7	H	0.166
8	H	0.166
9	H	0.151
10	H	0.151
11	H	0.137
12	H	0.137
13	H	0.144
14	H	0.134
15	H	0.134

	x	y	z	Total
	-1.777	0.189	0.000	1.787
CHELPG
AIM
ESP

	x	y	z
x	9.961	-1.581	0.000
y	-1.581	11.447	0.000
z	0.000	0.000	7.834

<r²>	261.174
(<r²>)^1/2	16.161

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

using model chemistry: M06-2X/TZVP

States and conformations

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