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	hartrees
Energy at 0K	-554.902617
Energy at 298.15K
HF Energy	-554.902617
Nuclear repulsion energy	223.876889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3215	2927	61.91
2	A'	3197	2911	34.54
3	A'	3158	2875	45.28
4	A'	3153	2870	13.68
5	A'	3144	2862	26.80
6	A'	2852	2597	4.87
7	A'	1630	1484	5.55
8	A'	1618	1473	1.50
9	A'	1611	1467	2.58
10	A'	1607	1463	0.51
11	A'	1540	1402	1.98
12	A'	1530	1393	3.87
13	A'	1460	1330	7.06
14	A'	1368	1246	26.46
15	A'	1221	1111	1.35	9.95	0.13	0.23
16	A'	1130	1029	0.46
17	A'	1095	997	0.15
18	A'	995	906	1.14
19	A'	914	832	1.36
20	A'	795	724	6.00
21	A'	416	379	0.75
22	A'	342	312	1.02
23	A'	163	149	1.35
24	A"	3246	2955	32.85
25	A"	3212	2924	80.64
26	A"	3188	2903	8.70
27	A"	3162	2878	3.76
28	A"	1614	1470	6.26
29	A"	1442	1313	0.25
30	A"	1416	1289	0.59
31	A"	1335	1216	0.24
32	A"	1167	1062	0.84
33	A"	998	908	0.93
34	A"	850	774	0.02
35	A"	788	717	2.41
36	A"	261	238	0.03
37	A"	197	180	13.83
38	A"	117	106	1.49
39	A"	98	89	3.85

Atom	x (Å)	y (Å)	z (Å)
S1	1.386	-1.846	0.000
C2	-0.223	-0.984	0.000
C3	0.000	0.523	0.000
C4	-1.312	1.305	0.000
C5	-1.099	2.814	0.000
H6	0.932	-3.095	0.000
H7	-0.778	-1.283	0.877
H8	-0.778	-1.283	-0.877
H9	0.587	0.799	-0.871
H10	0.587	0.799	0.871
H11	-1.899	1.023	0.870
H12	-1.899	1.023	-0.870
H13	-2.045	3.342	0.000
H14	-0.543	3.131	0.876
H15	-0.543	3.131	-0.876

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8253	2.7452	4.1482	5.2816	1.3289	2.4026	2.4026	2.8974	2.8974	4.4473	4.4473	6.2200	5.4095	5.4095
C2	1.8253		1.5238	2.5347	3.8981	2.4057	1.0806	1.0806	2.1432	2.1432	2.7555	2.7555	4.6940	4.2195	4.2195
C3	2.7452	1.5238		1.5269	2.5408	3.7362	2.1537	2.1537	1.0855	1.0855	2.1473	2.1473	3.4822	2.8040	2.8040
C4	4.1482	2.5347	1.5269		1.5247	4.9385	2.7839	2.7839	2.1491	2.1491	1.0862	1.0862	2.1650	2.1666	2.1666
C5	5.2816	3.8981	2.5408	1.5247		6.2483	4.2024	4.2024	2.7676	2.7676	2.1460	2.1460	1.0834	1.0846	1.0846
H6	1.3289	2.4057	3.7362	4.9385	6.2483		2.6412	2.6412	4.0051	4.0051	5.0717	5.0717	7.0915	6.4579	6.4579
H7	2.4026	1.0806	2.1537	2.7839	4.2024	2.6412		1.7542	3.0421	2.4900	2.5636	3.1021	4.8746	4.4204	4.7553
H8	2.4026	1.0806	2.1537	2.7839	4.2024	2.6412	1.7542		2.4900	3.0421	3.1021	2.5636	4.8746	4.7553	4.4204
H9	2.8974	2.1432	1.0855	2.1491	2.7676	4.0051	3.0421	2.4900		1.7411	3.0423	2.4955	3.7615	3.1247	2.5912
H10	2.8974	2.1432	1.0855	2.1491	2.7676	4.0051	2.4900	3.0421	1.7411		2.4955	3.0423	3.7615	2.5912	3.1247
H11	4.4473	2.7555	2.1473	1.0862	2.1460	5.0717	2.5636	3.1021	3.0423	2.4955		1.7391	2.4808	2.5065	3.0543
H12	4.4473	2.7555	2.1473	1.0862	2.1460	5.0717	3.1021	2.5636	2.4955	3.0423	1.7391		2.4808	3.0543	2.5065
H13	6.2200	4.6940	3.4822	2.1650	1.0834	7.0915	4.8746	4.8746	3.7615	3.7615	2.4808	2.4808		1.7515	1.7515
H14	5.4095	4.2195	2.8040	2.1666	1.0846	6.4579	4.4204	4.7553	3.1247	2.5912	2.5065	3.0543	1.7515		1.7517
H15	5.4095	4.2195	2.8040	2.1666	1.0846	6.4579	4.7553	4.4204	2.5912	3.1247	3.0543	2.5065	1.7515	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.783	S1	C2	H7	108.825
S1	C2	H8	108.825	C2	S1	H6	98.176
C2	C3	C4	112.370	C2	C3	H9	109.293
C2	C3	H10	109.293	C3	C2	H7	110.421
C3	C2	H8	110.421	C3	C4	C5	112.737
C3	C4	H11	109.356	C3	C4	H12	109.356
C4	C3	H9	109.538	C4	C3	H10	109.538
C4	C5	H13	111.094	C4	C5	H14	111.151
C4	C5	H15	111.151	C5	C4	H11	109.412
C5	C4	H12	109.412	H7	C2	H8	108.524
H9	C3	H10	106.644	H11	C4	H12	106.368
H13	C5	H14	107.784	H13	C5	H15	107.784
H14	C5	H15	107.713

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.344
2	C	-0.434
3	C	-0.366
4	C	-0.426
5	C	-0.977
6	H	0.049
7	H	0.271
8	H	0.271
9	H	0.306
10	H	0.306
11	H	0.260
12	H	0.260
13	H	0.278
14	H	0.273
15	H	0.273

	x	y	z	Total
	-1.851	0.337	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	10.374	-1.517	0.000
y	-1.517	11.872	0.000
z	0.000	0.000	8.885

<r²>	262.386
(<r²>)^1/2	16.198

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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