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	hartrees
Energy at 0K	-556.549324
Energy at 298.15K
HF Energy	-556.549324
Nuclear repulsion energy	223.262446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3136	30.92
2	A'	3090	3090	35.13
3	A'	3070	3070	31.46
4	A'	3063	3063	2.52
5	A'	3059	3059	25.06
6	A'	2725	2725	2.89
7	A'	1484	1484	8.80
8	A'	1472	1472	1.90
9	A'	1468	1468	1.57
10	A'	1465	1465	1.29
11	A'	1403	1403	5.24
12	A'	1389	1389	2.97
13	A'	1324	1324	7.35
14	A'	1236	1236	15.60
15	A'	1140	1140	1.69
16	A'	1094	1094	0.23
17	A'	1058	1058	0.19
18	A'	925	925	2.06
19	A'	833	833	1.96
20	A'	769	769	3.16
21	A'	393	393	0.70
22	A'	327	327	0.72
23	A'	149	149	1.37
24	A"	3152	3152	25.59
25	A"	3141	3141	37.29
26	A"	3115	3115	12.12
27	A"	3094	3094	0.40
28	A"	1473	1473	8.09
29	A"	1319	1319	0.29
30	A"	1298	1298	0.57
31	A"	1221	1221	0.48
32	A"	1073	1073	0.74
33	A"	929	929	1.46
34	A"	793	793	0.00
35	A"	739	739	3.27
36	A"	253	253	0.00
37	A"	139	139	0.24
38	A"	109	109	0.38
39	A"	146i	146i	16.20

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.847	0.000
C2	-0.239	-0.985	0.000
C3	0.000	0.520	0.000
C4	-1.308	1.309	0.000
C5	-1.072	2.816	0.000
H6	0.893	-3.107	0.000
H7	-0.804	-1.277	0.892
H8	-0.804	-1.277	-0.892
H9	0.595	0.794	-0.883
H10	0.595	0.794	0.883
H11	-1.901	1.027	0.882
H12	-1.901	1.027	-0.882
H13	-2.019	3.369	0.000
H14	-0.501	3.121	0.887
H15	-0.501	3.121	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8335	2.7392	4.1443	5.2679	1.3507	2.4259	2.4259	2.8932	2.8932	4.4488	4.4488	6.2246	5.3850	5.3850
C2	1.8335		1.5236	2.5300	3.8911	2.4059	1.0957	1.0957	2.1543	2.1543	2.7540	2.7540	4.7029	4.2083	4.2083
C3	2.7392	1.5236		1.5271	2.5341	3.7357	2.1616	2.1616	1.0998	1.0998	2.1560	2.1560	3.4914	2.7932	2.7932
C4	4.1443	2.5300	1.5271		1.5260	4.9342	2.7815	2.7815	2.1599	2.1599	1.0996	1.0996	2.1792	2.1728	2.1728
C5	5.2679	3.8911	2.5341	1.5260		6.2411	4.1982	4.1982	2.7653	2.7653	2.1606	2.1606	1.0964	1.0979	1.0979
H6	1.3507	2.4059	3.7357	4.9342	6.2411		2.6507	2.6507	4.0115	4.0115	5.0671	5.0671	7.1006	6.4436	6.4436
H7	2.4259	1.0957	2.1616	2.7815	4.1982	2.6507		1.7844	3.0661	2.4997	2.5518	3.1078	4.8842	4.4084	4.7540
H8	2.4259	1.0957	2.1616	2.7815	4.1982	2.6507	1.7844		2.4997	3.0661	3.1078	2.5518	4.8842	4.7540	4.4084
H9	2.8932	2.1543	1.0998	2.1599	2.7653	4.0115	3.0661	2.4997		1.7667	3.0659	2.5068	3.7735	3.1222	2.5717
H10	2.8932	2.1543	1.0998	2.1599	2.7653	4.0115	2.4997	3.0661	1.7667		2.5068	3.0659	3.7735	2.5717	3.1222
H11	4.4488	2.7540	2.1560	1.0996	2.1606	5.0671	2.5518	3.1078	3.0659	2.5068		1.7636	2.5052	2.5189	3.0780
H12	4.4488	2.7540	2.1560	1.0996	2.1606	5.0671	3.1078	2.5518	2.5068	3.0659	1.7636		2.5052	3.0780	2.5189
H13	6.2246	4.7029	3.4914	2.1792	1.0964	7.1006	4.8842	4.8842	3.7735	3.7735	2.5052	2.5052		1.7755	1.7755
H14	5.3850	4.2083	2.7932	2.1728	1.0979	6.4436	4.4084	4.7540	3.1222	2.5717	2.5189	3.0780	1.7755		1.7744
H15	5.3850	4.2083	2.7932	2.1728	1.0979	6.4436	4.7540	4.4084	2.5717	3.1222	3.0780	2.5189	1.7755	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.016	S1	C2	H7	109.226
S1	C2	H8	109.226	C2	S1	H6	96.986
C2	C3	C4	112.060	C2	C3	H9	109.348
C2	C3	H10	109.348	C3	C2	H7	110.161
C3	C2	H8	110.161	C3	C4	C5	112.201
C3	C4	H11	109.243	C3	C4	H12	109.243
C4	C3	H9	109.537	C4	C3	H10	109.537
C4	C5	H13	111.351	C4	C5	H14	110.751
C4	C5	H15	110.751	C5	C4	H11	109.684
C5	C4	H12	109.684	H7	C2	H8	109.032
H9	C3	H10	106.871	H11	C4	H12	106.629
H13	C5	H14	108.021	H13	C5	H15	108.021
H14	C5	H15	107.812

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	0.363
2	C	0.580
3	C	0.910
4	C	0.916
5	C	0.776
6	H	-0.016
7	H	-0.418
8	H	-0.418
9	H	-0.526
10	H	-0.526
11	H	-0.469
12	H	-0.469
13	H	-0.226
14	H	-0.238
15	H	-0.238

	x	y	z	Total
	-1.729	0.336	0.000	1.762
CHELPG
AIM
ESP

	x	y	z
x	10.994	-1.645	0.000
y	-1.645	12.794	0.000
z	0.000	0.000	9.330

<r²>	261.887
(<r²>)^1/2	16.183

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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