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	hartrees
Energy at 0K	-556.416723
Energy at 298.15K
HF Energy	-556.130695
Nuclear repulsion energy	223.589941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3118	34.45
2	A'	3066	3066	31.41
3	A'	3044	3044	35.78
4	A'	3036	3036	25.01
5	A'	3028	3028	3.46
6	A'	2715	2715	3.30
7	A'	1526	1526	7.15
8	A'	1513	1513	1.71
9	A'	1503	1503	0.64
10	A'	1500	1500	2.04
11	A'	1425	1425	1.88
12	A'	1402	1402	3.05
13	A'	1346	1346	5.90
14	A'	1262	1262	20.80
15	A'	1143	1143	1.52
16	A'	1078	1078	0.47
17	A'	1041	1041	0.12
18	A'	934	934	1.84
19	A'	856	856	0.63
20	A'	754	754	3.67
21	A'	393	393	0.66
22	A'	323	323	0.66
23	A'	154	154	1.15
24	A"	3121	3121	29.58
25	A"	3112	3112	32.41
26	A"	3078	3078	15.61
27	A"	3056	3056	1.21
28	A"	1516	1516	7.43
29	A"	1343	1343	0.32
30	A"	1316	1316	0.66
31	A"	1239	1239	0.42
32	A"	1084	1084	1.07
33	A"	934	934	1.33
34	A"	799	799	0.02
35	A"	745	745	3.05
36	A"	249	249	0.03
37	A"	189	189	11.96
38	A"	113	113	0.93
39	A"	95	95	3.00

Atom	x (Å)	y (Å)	z (Å)
S1	1.382	-1.845	0.000
C2	-0.232	-0.987	0.000
C3	0.000	0.519	0.000
C4	-1.310	1.307	0.000
C5	-1.084	2.816	0.000
H6	0.911	-3.097	0.000
H7	-0.793	-1.283	0.884
H8	-0.793	-1.283	-0.884
H9	0.592	0.794	-0.877
H10	0.592	0.794	0.877
H11	-1.901	1.024	0.875
H12	-1.901	1.024	-0.875
H13	-2.028	3.359	0.000
H14	-0.521	3.128	0.880
H15	-0.521	3.128	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8276	2.7385	4.1445	5.2731	1.3385	2.4144	2.4144	2.8911	2.8911	4.4467	4.4467	6.2217	5.3964	5.3964
C2	1.8276		1.5243	2.5345	3.8977	2.3996	1.0886	1.0886	2.1497	2.1497	2.7562	2.7562	4.7028	4.2179	4.2179
C3	2.7385	1.5243		1.5281	2.5398	3.7296	2.1590	2.1590	1.0929	1.0929	2.1523	2.1523	3.4896	2.8017	2.8017
C4	4.1445	2.5345	1.5281		1.5264	4.9321	2.7852	2.7852	2.1556	2.1556	1.0929	1.0929	2.1745	2.1711	2.1711
C5	5.2731	3.8977	2.5398	1.5264		6.2409	4.2040	4.2040	2.7684	2.7684	2.1549	2.1549	1.0892	1.0903	1.0903
H6	1.3385	2.3996	3.7296	4.9321	6.2409		2.6411	2.6411	4.0021	4.0021	5.0652	5.0652	7.0938	6.4479	6.4479
H7	2.4144	1.0886	2.1590	2.7852	4.2040	2.6411		1.7690	3.0557	2.4972	2.5597	3.1060	4.8846	4.4195	4.7588
H8	2.4144	1.0886	2.1590	2.7852	4.2040	2.6411	1.7690		2.4972	3.0557	3.1060	2.5597	4.8846	4.7588	4.4195
H9	2.8911	2.1497	1.0929	2.1556	2.7684	4.0021	3.0557	2.4972		1.7530	3.0550	2.5030	3.7696	3.1254	2.5850
H10	2.8911	2.1497	1.0929	2.1556	2.7684	4.0021	2.4972	3.0557	1.7530		2.5030	3.0550	3.7696	2.5850	3.1254
H11	4.4467	2.7562	2.1523	1.0929	2.1549	5.0652	2.5597	3.1060	3.0550	2.5030		1.7499	2.4966	2.5156	3.0674
H12	4.4467	2.7562	2.1523	1.0929	2.1549	5.0652	3.1060	2.5597	2.5030	3.0550	1.7499		2.4966	3.0674	2.5156
H13	6.2217	4.7028	3.4896	2.1745	1.0892	7.0938	4.8846	4.8846	3.7696	3.7696	2.4966	2.4966		1.7608	1.7608
H14	5.3964	4.2179	2.8017	2.1711	1.0903	6.4479	4.4195	4.7588	3.1254	2.5850	2.5156	3.0674	1.7608		1.7604
H15	5.3964	4.2179	2.8017	2.1711	1.0903	6.4479	4.7588	4.4195	2.5850	3.1254	3.0674	2.5156	1.7608	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.238	S1	C2	H7	109.128
S1	C2	H8	109.128	C2	S1	H6	97.355
C2	C3	C4	112.266	C2	C3	H9	109.342
C2	C3	H10	109.342	C3	C2	H7	110.322
C3	C2	H8	110.322	C3	C4	C5	112.503
C3	C4	H11	109.284	C3	C4	H12	109.284
C4	C3	H9	109.542	C4	C3	H10	109.542
C4	C5	H13	111.384	C4	C5	H14	111.037
C4	C5	H15	111.037	C5	C4	H11	109.603
C5	C4	H12	109.603	H7	C2	H8	108.677
H9	C3	H10	106.645	H11	C4	H12	106.377
H13	C5	H14	107.779	H13	C5	H15	107.779
H14	C5	H15	107.657

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

using model chemistry: B2PLYP/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	-0.362
2	C	-0.243
3	C	-0.352
4	C	-0.118
5	C	-0.498
6	H	0.150
7	H	0.170
8	H	0.170
9	H	0.174
10	H	0.174
11	H	0.148
12	H	0.148
13	H	0.141
14	H	0.149
15	H	0.149

	x	y	z	Total
	-1.712	0.347	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	10.743	-1.673	0.000
y	-1.673	12.458	0.000
z	0.000	0.000	9.187

<r²>	262.179
(<r²>)^1/2	16.192

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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