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	hartrees
Energy at 0K	-556.700583
Energy at 298.15K
HF Energy	-556.700583
Nuclear repulsion energy	222.247463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2988	48.44
2	A'	3053	2951	44.81
3	A'	3029	2927	49.46
4	A'	3024	2922	14.96
5	A'	3013	2911	13.28
6	A'	2621	2533	19.84
7	A'	1529	1477	8.00
8	A'	1516	1465	1.78
9	A'	1505	1454	0.98
10	A'	1501	1450	1.77
11	A'	1429	1381	3.00
12	A'	1409	1361	5.37
13	A'	1356	1310	13.79
14	A'	1275	1232	30.09
15	A'	1138	1100	2.60
16	A'	1068	1032	0.80
17	A'	1034	999	0.38
18	A'	931	899	2.52
19	A'	851	822	1.11
20	A'	732	708	4.87
21	A'	393	380	0.84
22	A'	320	309	0.90
23	A'	155	150	1.45
24	A"	3105	3000	46.19
25	A"	3089	2985	54.90
26	A"	3059	2956	16.08
27	A"	3033	2931	3.68
28	A"	1520	1468	8.99
29	A"	1352	1306	0.19
30	A"	1325	1280	1.32
31	A"	1241	1199	1.12
32	A"	1092	1056	3.05
33	A"	939	907	3.25
34	A"	801	774	0.39
35	A"	745	720	4.91
36	A"	248	240	0.02
37	A"	187	181	19.25
38	A"	113	109	0.95
39	A"	95	92	4.10

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.870	0.000
C2	-0.239	-0.986	0.000
C3	0.000	0.524	0.000
C4	-1.307	1.326	0.000
C5	-1.077	2.839	0.000
H6	0.880	-3.125	0.000
H7	-0.803	-1.282	0.886
H8	-0.803	-1.282	-0.886
H9	0.597	0.797	-0.878
H10	0.597	0.797	0.878
H11	-1.905	1.048	0.876
H12	-1.905	1.048	-0.876
H13	-2.024	3.385	0.000
H14	-0.513	3.156	0.882
H15	-0.513	3.156	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8469	2.7640	4.1770	5.3123	1.3523	2.4311	2.4311	2.9151	2.9151	4.4822	4.4822	6.2625	5.4437	5.4437
C2	1.8469		1.5278	2.5464	3.9152	2.4145	1.0919	1.0919	2.1554	2.1554	2.7711	2.7711	4.7212	4.2437	4.2437
C3	2.7640	1.5278		1.5337	2.5535	3.7534	2.1658	2.1658	1.0962	1.0962	2.1616	2.1616	3.5049	2.8237	2.8237
C4	4.1770	2.5464	1.5337		1.5304	4.9594	2.8001	2.8001	2.1626	2.1626	1.0968	1.0968	2.1804	2.1818	2.1818
C5	5.3123	3.9152	2.5535	1.5304		6.2769	4.2240	4.2240	2.7826	2.7826	2.1594	2.1594	1.0933	1.0943	1.0943
H6	1.3523	2.4145	3.7534	4.9594	6.2769		2.6489	2.6489	4.0289	4.0289	5.0930	5.0930	7.1286	6.4944	6.4944
H7	2.4311	1.0919	2.1658	2.8001	4.2240	2.6489		1.7725	3.0650	2.5066	2.5771	3.1221	4.9048	4.4479	4.7866
H8	2.4311	1.0919	2.1658	2.8001	4.2240	2.6489	1.7725		2.5066	3.0650	3.1221	2.5771	4.9048	4.7866	4.4479
H9	2.9151	2.1554	1.0962	2.1626	2.7826	4.0289	3.0650	2.5066		1.7552	3.0663	2.5152	3.7868	3.1460	2.6077
H10	2.9151	2.1554	1.0962	2.1626	2.7826	4.0289	2.5066	3.0650	1.7552		2.5152	3.0663	3.7868	2.6077	3.1460
H11	4.4822	2.7711	2.1616	1.0968	2.1594	5.0930	2.5771	3.1221	3.0663	2.5152		1.7524	2.4991	2.5271	3.0787
H12	4.4822	2.7711	2.1616	1.0968	2.1594	5.0930	3.1221	2.5771	2.5152	3.0663	1.7524		2.4991	3.0787	2.5271
H13	6.2625	4.7212	3.5049	2.1804	1.0933	7.1286	4.9048	4.9048	3.7868	3.7868	2.4991	2.4991		1.7647	1.7647
H14	5.4437	4.2437	2.8237	2.1818	1.0943	6.4944	4.4479	4.7866	3.1460	2.6077	2.5271	3.0787	1.7647		1.7648
H15	5.4437	4.2437	2.8237	2.1818	1.0943	6.4944	4.7866	4.4479	2.6077	3.1460	3.0787	2.5271	1.7647	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.618	S1	C2	H7	108.907
S1	C2	H8	108.907	C2	S1	H6	96.784
C2	C3	C4	112.558	C2	C3	H9	109.350
C2	C3	H10	109.350	C3	C2	H7	110.424
C3	C2	H8	110.424	C3	C4	C5	112.887
C3	C4	H11	109.395	C3	C4	H12	109.395
C4	C3	H9	109.510	C4	C3	H10	109.510
C4	C5	H13	111.317	C4	C5	H14	111.371
C4	C5	H15	111.371	C5	C4	H11	109.447
C5	C4	H12	109.447	H7	C2	H8	108.522
H9	C3	H10	106.371	H11	C4	H12	106.039
H13	C5	H14	107.546	H13	C5	H15	107.546
H14	C5	H15	107.487

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

using model chemistry: B3LYP/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	-0.106
2	C	-0.547
3	C	-0.414
4	C	-0.392
5	C	-0.612
6	H	0.138
7	H	0.237
8	H	0.237
9	H	0.218
10	H	0.218
11	H	0.201
12	H	0.201
13	H	0.210
14	H	0.206
15	H	0.206

	x	y	z	Total
	-1.875	0.250	0.000	1.892
CHELPG
AIM
ESP

	x	y	z
x	9.739	-1.563	0.000
y	-1.563	11.338	0.000
z	0.000	0.000	7.438

<r²>	265.561
(<r²>)^1/2	16.296

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

using model chemistry: B3LYP/6-311G*

States and conformations

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