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	hartrees
Energy at 0K	-556.522837
Energy at 298.15K
HF Energy	-556.522837
Nuclear repulsion energy	223.311010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	2993	30.67
2	A'	3091	2943	32.80
3	A'	3066	2919	46.44
4	A'	3064	2917	18.65
5	A'	3057	2911	4.01
6	A'	2747	2616	12.21
7	A'	1518	1445	7.61
8	A'	1506	1434	2.30
9	A'	1500	1428	1.81
10	A'	1496	1425	0.81
11	A'	1424	1356	4.85
12	A'	1414	1346	4.96
13	A'	1349	1284	13.31
14	A'	1265	1205	22.19
15	A'	1146	1091	2.38
16	A'	1094	1041	0.35
17	A'	1056	1006	0.18
18	A'	934	890	3.02
19	A'	844	803	2.74
20	A'	772	735	2.69
21	A'	395	376	0.97
22	A'	328	312	0.99
23	A'	150	143	1.78
24	A"	3149	2999	30.45
25	A"	3142	2992	33.67
26	A"	3112	2963	18.37
27	A"	3090	2943	1.36
28	A"	1507	1435	9.48
29	A"	1338	1274	0.30
30	A"	1316	1253	1.31
31	A"	1235	1176	0.63
32	A"	1090	1038	1.17
33	A"	940	895	1.64
34	A"	802	764	0.02
35	A"	749	713	2.93
36	A"	254	242	0.00
37	A"	131	125	0.76
38	A"	110	104	0.17
39	A"	113i	107i	22.85

Atom	x (Å)	y (Å)	z (Å)
S1	1.380	-1.848	0.000
C2	-0.236	-0.987	0.000
C3	0.000	0.520	0.000
C4	-1.309	1.309	0.000
C5	-1.075	2.818	0.000
H6	0.895	-3.099	0.000
H7	-0.802	-1.279	0.889
H8	-0.802	-1.279	-0.889
H9	0.594	0.795	-0.881
H10	0.594	0.795	0.881
H11	-1.902	1.027	0.879
H12	-1.902	1.027	-0.879
H13	-2.019	3.370	0.000
H14	-0.507	3.125	0.884
H15	-0.507	3.125	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8305	2.7404	4.1471	5.2727	1.3421	2.4240	2.4240	2.8943	2.8943	4.4509	4.4509	6.2272	5.3913	5.3913
C2	1.8305		1.5253	2.5349	3.8971	2.3959	1.0934	1.0934	2.1542	2.1542	2.7582	2.7582	4.7080	4.2145	4.2145
C3	2.7404	1.5253		1.5288	2.5376	3.7283	2.1605	2.1605	1.0975	1.0975	2.1562	2.1562	3.4929	2.7970	2.7970
C4	4.1471	2.5349	1.5288		1.5274	4.9290	2.7826	2.7826	2.1596	2.1596	1.0974	1.0974	2.1796	2.1730	2.1730
C5	5.2727	3.8971	2.5376	1.5274		6.2372	4.2012	4.2012	2.7672	2.7672	2.1602	2.1602	1.0933	1.0948	1.0948
H6	1.3421	2.3959	3.7283	4.9290	6.2372		2.6432	2.6432	4.0040	4.0040	5.0623	5.0623	7.0955	6.4409	6.4409
H7	2.4240	1.0934	2.1605	2.7826	4.2012	2.6432		1.7770	3.0628	2.5001	2.5546	3.1066	4.8866	4.4132	4.7559
H8	2.4240	1.0934	2.1605	2.7826	4.2012	2.6432	1.7770		2.5001	3.0628	3.1066	2.5546	4.8866	4.7559	4.4132
H9	2.8943	2.1542	1.0975	2.1596	2.7672	4.0040	3.0628	2.5001		1.7615	3.0634	2.5074	3.7731	3.1231	2.5767
H10	2.8943	2.1542	1.0975	2.1596	2.7672	4.0040	2.5001	3.0628	1.7615		2.5074	3.0634	3.7731	2.5767	3.1231
H11	4.4509	2.7582	2.1562	1.0974	2.1602	5.0623	2.5546	3.1066	3.0634	2.5074		1.7585	2.5051	2.5195	3.0752
H12	4.4509	2.7582	2.1562	1.0974	2.1602	5.0623	3.1066	2.5546	2.5074	3.0634	1.7585		2.5051	3.0752	2.5195
H13	6.2272	4.7080	3.4929	2.1796	1.0933	7.0955	4.8866	4.8866	3.7731	3.7731	2.5051	2.5051		1.7691	1.7691
H14	5.3913	4.2145	2.7970	2.1730	1.0948	6.4409	4.4132	4.7559	3.1231	2.5767	2.5195	3.0752	1.7691		1.7681
H15	5.3913	4.2145	2.7970	2.1730	1.0948	6.4409	4.7559	4.4132	2.5767	3.1231	3.0752	2.5195	1.7691	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.157	S1	C2	H7	109.397
S1	C2	H8	109.397	C2	S1	H6	96.879
C2	C3	C4	112.194	C2	C3	H9	109.349
C2	C3	H10	109.349	C3	C2	H7	110.088
C3	C2	H8	110.088	C3	C4	C5	112.262
C3	C4	H11	109.273	C3	C4	H12	109.273
C4	C3	H9	109.531	C4	C3	H10	109.531
C4	C5	H13	111.471	C4	C5	H14	110.854
C4	C5	H15	110.854	C5	C4	H11	109.685
C5	C4	H12	109.685	H7	C2	H8	108.697
H9	C3	H10	106.734	H11	C4	H12	106.495
H13	C5	H14	107.900	H13	C5	H15	107.900
H14	C5	H15	107.709

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

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

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	-0.055
2	C	-0.516
3	C	-0.202
4	C	-0.195
5	C	-0.590
6	H	0.066
7	H	0.188
8	H	0.188
9	H	0.167
10	H	0.167
11	H	0.153
12	H	0.153
13	H	0.160
14	H	0.158
15	H	0.158

	x	y	z	Total
	-1.837	0.187	0.000	1.846
CHELPG
AIM
ESP

	x	y	z
x	10.012	-1.454	0.000
y	-1.454	11.336	0.000
z	0.000	0.000	8.586

<r²>	262.209
(<r²>)^1/2	16.193

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

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

States and conformations

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