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	hartrees
Energy at 0K	-556.306028
Energy at 298.15K
HF Energy	-556.069605
Nuclear repulsion energy	222.196394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3006	33.42
2	A'	3074	2944	36.30
3	A'	3055	2925	32.70
4	A'	3049	2920	25.92
5	A'	3042	2914	10.73
6	A'	2713	2598	10.11
7	A'	1501	1438	3.67
8	A'	1489	1426	0.79
9	A'	1481	1418	1.68
10	A'	1478	1416	0.20
11	A'	1413	1353	1.49
12	A'	1401	1342	4.68
13	A'	1336	1279	5.58
14	A'	1248	1195	25.97
15	A'	1142	1094	1.06
16	A'	1090	1044	0.29
17	A'	1052	1007	0.04
18	A'	934	895	1.56
19	A'	857	821	1.37
20	A'	752	720	3.59
21	A'	392	376	0.70
22	A'	322	309	0.86
23	A'	153	146	1.17
24	A"	3135	3003	72.89
25	A"	3132	2999	1.40
26	A"	3097	2966	18.33
27	A"	3076	2946	2.41
28	A"	1488	1426	6.35
29	A"	1332	1276	0.20
30	A"	1308	1253	0.74
31	A"	1231	1179	0.58
32	A"	1073	1028	0.92
33	A"	928	888	1.46
34	A"	798	764	0.01
35	A"	751	719	3.15
36	A"	257	246	0.03
37	A"	198	189	16.13
38	A"	116	111	1.36
39	A"	99	95	2.42

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.866	0.000
C2	-0.239	-0.986	0.000
C3	0.000	0.524	0.000
C4	-1.306	1.323	0.000
C5	-1.073	2.835	0.000
H6	0.878	-3.122	0.000
H7	-0.810	-1.282	0.893
H8	-0.810	-1.282	-0.893
H9	0.601	0.798	-0.885
H10	0.601	0.798	0.885
H11	-1.906	1.041	0.883
H12	-1.906	1.041	-0.883
H13	-2.025	3.388	0.000
H14	-0.503	3.148	0.889
H15	-0.503	3.148	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8431	2.7594	4.1700	5.3025	1.3530	2.4370	2.4370	2.9125	2.9125	4.4758	4.4758	6.2608	5.4287	5.4287
C2	1.8431		1.5279	2.5438	3.9105	2.4104	1.1007	1.1007	2.1605	2.1605	2.7691	2.7691	4.7243	4.2362	4.2362
C3	2.7594	1.5279		1.5317	2.5483	3.7496	2.1710	2.1710	1.1041	1.1041	2.1637	2.1637	3.5079	2.8160	2.8160
C4	4.1700	2.5438	1.5317		1.5294	4.9527	2.7981	2.7981	2.1674	2.1674	1.1044	1.1044	2.1862	2.1831	2.1831
C5	5.3025	3.9105	2.5483	1.5294		6.2681	4.2205	4.2205	2.7815	2.7815	2.1660	2.1660	1.1007	1.1020	1.1020
H6	1.3530	2.4104	3.7496	4.9527	6.2681		2.6521	2.6521	4.0274	4.0274	5.0854	5.0854	7.1277	6.4810	6.4810
H7	2.4370	1.1007	2.1710	2.7981	4.2205	2.6521		1.7854	3.0782	2.5132	2.5683	3.1226	4.9070	4.4404	4.7845
H8	2.4370	1.1007	2.1710	2.7981	4.2205	2.6521	1.7854		2.5132	3.0782	3.1226	2.5683	4.9070	4.7845	4.4404
H9	2.9125	2.1605	1.1041	2.1674	2.7815	4.0274	3.0782	2.5132		1.7695	3.0776	2.5191	3.7933	3.1445	2.5965
H10	2.9125	2.1605	1.1041	2.1674	2.7815	4.0274	2.5132	3.0782	1.7695		2.5191	3.0776	3.7933	2.5965	3.1445
H11	4.4758	2.7691	2.1637	1.1044	2.1660	5.0854	2.5683	3.1226	3.0776	2.5191		1.7666	2.5104	2.5317	3.0904
H12	4.4758	2.7691	2.1637	1.1044	2.1660	5.0854	3.1226	2.5683	2.5191	3.0776	1.7666		2.5104	3.0904	2.5317
H13	6.2608	4.7243	3.5079	2.1862	1.1007	7.1277	4.9070	4.9070	3.7933	3.7933	2.5104	2.5104		1.7794	1.7794
H14	5.4287	4.2362	2.8160	2.1831	1.1020	6.4810	4.4404	4.7845	3.1445	2.5965	2.5317	3.0904	1.7794		1.7781
H15	5.4287	4.2362	2.8160	2.1831	1.1020	6.4810	4.7845	4.4404	2.5965	3.1445	3.0904	2.5317	1.7794	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.530	S1	C2	H7	109.144
S1	C2	H8	109.144	C2	S1	H6	96.710
C2	C3	C4	112.484	C2	C3	H9	109.277
C2	C3	H10	109.277	C3	C2	H7	110.301
C3	C2	H8	110.301	C3	C4	C5	112.708
C3	C4	H11	109.259	C3	C4	H12	109.259
C4	C3	H9	109.556	C4	C3	H10	109.556
C4	C5	H13	111.402	C4	C5	H14	111.080
C4	C5	H15	111.080	C5	C4	H11	109.591
C5	C4	H12	109.591	H7	C2	H8	108.391
H9	C3	H10	106.512	H11	C4	H12	106.224
H13	C5	H14	107.769	H13	C5	H15	107.769
H14	C5	H15	107.566

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

using model chemistry: B2PLYP/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	-0.095
2	C	-0.122
3	C	-0.037
4	C	-0.068
5	C	-0.028
6	H	0.068
7	H	0.052
8	H	0.052
9	H	0.030
10	H	0.030
11	H	0.018
12	H	0.018
13	H	0.025
14	H	0.028
15	H	0.028

	x	y	z	Total
	-1.612	0.176	0.000	1.622
CHELPG
AIM
ESP

	x	y	z
x	9.243	-1.434	0.000
y	-1.434	11.062	0.000
z	0.000	0.000	7.176

<r²>	264.487
(<r²>)^1/2	16.263

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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