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	hartrees
Energy at 0K	-556.301890
Energy at 298.15K
HF Energy	-556.301890
Nuclear repulsion energy	222.594416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3034	3034	31.78
2	A'	2976	2976	33.78
3	A'	2961	2961	36.38
4	A'	2951	2951	24.66
5	A'	2942	2942	3.22
6	A'	2622	2622	3.82
7	A'	1459	1459	8.20
8	A'	1446	1446	1.76
9	A'	1436	1436	0.72
10	A'	1431	1431	1.68
11	A'	1360	1360	1.99
12	A'	1339	1339	3.55
13	A'	1286	1286	5.13
14	A'	1201	1201	19.56
15	A'	1101	1101	1.63
16	A'	1048	1048	0.59
17	A'	1011	1011	0.31
18	A'	901	901	2.38
19	A'	824	824	0.38
20	A'	729	729	3.65
21	A'	380	380	0.63
22	A'	311	311	0.61
23	A'	149	149	1.14
24	A"	3029	3029	53.16
25	A"	3026	3026	5.48
26	A"	2990	2990	15.53
27	A"	2967	2967	1.03
28	A"	1449	1449	8.21
29	A"	1288	1288	0.39
30	A"	1261	1261	0.62
31	A"	1184	1184	0.56
32	A"	1035	1035	1.07
33	A"	896	896	1.69
34	A"	767	767	0.02
35	A"	718	718	4.09
36	A"	239	239	0.01
37	A"	166	166	10.30
38	A"	109	109	0.76
39	A"	91	91	3.98

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.854	0.000
C2	-0.238	-0.991	0.000
C3	0.000	0.518	0.000
C4	-1.308	1.317	0.000
C5	-1.076	2.829	0.000
H6	0.895	-3.117	0.000
H7	-0.805	-1.289	0.892
H8	-0.805	-1.289	-0.892
H9	0.600	0.793	-0.883
H10	0.600	0.793	0.883
H11	-1.907	1.034	0.881
H12	-1.907	1.034	-0.881
H13	-2.027	3.380	0.000
H14	-0.508	3.144	0.887
H15	-0.508	3.144	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8348	2.7450	4.1577	5.2889	1.3531	2.4277	2.4277	2.8979	2.8979	4.4646	4.4646	6.2461	5.4165	5.4165
C2	1.8348		1.5275	2.5437	3.9109	2.4091	1.0986	1.0986	2.1599	2.1599	2.7685	2.7685	4.7231	4.2378	4.2378
C3	2.7450	1.5275		1.5325	2.5494	3.7436	2.1704	2.1704	1.1027	1.1027	2.1634	2.1634	3.5071	2.8181	2.8181
C4	4.1577	2.5437	1.5325		1.5298	4.9509	2.8004	2.8004	2.1669	2.1669	1.1027	1.1027	2.1851	2.1832	2.1832
C5	5.2889	3.9109	2.5494	1.5298		6.2643	4.2228	4.2228	2.7814	2.7814	2.1653	2.1653	1.0986	1.0999	1.0999
H6	1.3531	2.4091	3.7436	4.9509	6.2643		2.6507	2.6507	4.0194	4.0194	5.0854	5.0854	7.1240	6.4774	6.4774
H7	2.4277	1.0986	2.1704	2.8004	4.2228	2.6507		1.7849	3.0763	2.5123	2.5718	3.1243	4.9087	4.4435	4.7866
H8	2.4277	1.0986	2.1704	2.8004	4.2228	2.6507	1.7849		2.5123	3.0763	3.1243	2.5718	4.9087	4.7866	4.4435
H9	2.8979	2.1599	1.1027	2.1669	2.7814	4.0194	3.0763	2.5123		1.7660	3.0755	2.5190	3.7914	3.1446	2.5991
H10	2.8979	2.1599	1.1027	2.1669	2.7814	4.0194	2.5123	3.0763	1.7660		2.5190	3.0755	3.7914	2.5991	3.1446
H11	4.4646	2.7685	2.1634	1.1027	2.1653	5.0854	2.5718	3.1243	3.0755	2.5190		1.7630	2.5091	2.5318	3.0884
H12	4.4646	2.7685	2.1634	1.1027	2.1653	5.0854	3.1243	2.5718	2.5190	3.0755	1.7630		2.5091	3.0884	2.5318
H13	6.2461	4.7231	3.5071	2.1851	1.0986	7.1240	4.9087	4.9087	3.7914	3.7914	2.5091	2.5091		1.7748	1.7748
H14	5.4165	4.2378	2.8181	2.1832	1.0999	6.4774	4.4435	4.7866	3.1446	2.5991	2.5318	3.0884	1.7748		1.7742
H15	5.4165	4.2378	2.8181	2.1832	1.0999	6.4774	4.7866	4.4435	2.5991	3.1446	3.0884	2.5318	1.7748	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.112	S1	C2	H7	109.120
S1	C2	H8	109.120	C2	S1	H6	97.012
C2	C3	C4	112.462	C2	C3	H9	109.342
C2	C3	H10	109.342	C3	C2	H7	110.408
C3	C2	H8	110.408	C3	C4	C5	112.715
C3	C4	H11	109.278	C3	C4	H12	109.278
C4	C3	H9	109.550	C4	C3	H10	109.550
C4	C5	H13	111.416	C4	C5	H14	111.189
C4	C5	H15	111.189	C5	C4	H11	109.606
C5	C4	H12	109.606	H7	C2	H8	108.647
H9	C3	H10	106.411	H11	C4	H12	106.144
H13	C5	H14	107.668	H13	C5	H15	107.668
H14	C5	H15	107.523

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.389
2	C	-0.155
3	C	-0.323
4	C	-0.085
5	C	-0.414
6	H	0.156
7	H	0.148
8	H	0.148
9	H	0.151
10	H	0.151
11	H	0.125
12	H	0.125
13	H	0.115
14	H	0.125
15	H	0.125

	x	y	z	Total
	-1.708	0.385	0.000	1.751
CHELPG
AIM
ESP

	x	y	z
x	11.259	-1.805	0.000
y	-1.805	13.246	0.000
z	0.000	0.000	9.615

<r²>	263.843
(<r²>)^1/2	16.243

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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