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	hartrees
Energy at 0K	-556.389182
Energy at 298.15K
HF Energy	-556.389182
Nuclear repulsion energy	223.635030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3001	33.00
2	A'	3071	2949	35.54
3	A'	3047	2925	43.97
4	A'	3043	2922	13.52
5	A'	3034	2913	6.84
6	A'	2705	2597	7.52
7	A'	1509	1449	9.27
8	A'	1496	1437	2.02
9	A'	1488	1428	1.06
10	A'	1484	1425	1.13
11	A'	1413	1357	4.25
12	A'	1404	1348	4.42
13	A'	1342	1289	9.59
14	A'	1258	1207	21.09
15	A'	1144	1099	2.27
16	A'	1089	1046	0.40
17	A'	1051	1009	0.24
18	A'	936	898	2.38
19	A'	858	823	1.68
20	A'	761	731	3.18
21	A'	394	378	0.81
22	A'	324	311	0.93
23	A'	153	147	1.47
24	A"	3129	3004	33.32
25	A"	3119	2995	34.76
26	A"	3087	2964	13.99
27	A"	3063	2941	2.04
28	A"	1497	1437	9.36
29	A"	1336	1283	0.40
30	A"	1311	1259	0.82
31	A"	1231	1182	0.72
32	A"	1078	1035	1.30
33	A"	931	894	1.83
34	A"	797	765	0.01
35	A"	746	716	4.05
36	A"	247	237	0.03
37	A"	192	184	18.80
38	A"	112	108	0.85
39	A"	94	91	3.49

Atom	x (Å)	y (Å)	z (Å)
S1	1.371	-1.852	0.000
C2	-0.241	-0.981	0.000
C3	0.000	0.518	0.000
C4	-1.298	1.315	0.000
C5	-1.063	2.818	0.000
H6	0.879	-3.108	0.000
H7	-0.806	-1.274	0.887
H8	-0.806	-1.274	-0.887
H9	0.596	0.790	-0.878
H10	0.596	0.790	0.878
H11	-1.894	1.036	0.876
H12	-1.894	1.036	-0.876
H13	-2.007	3.368	0.000
H14	-0.497	3.128	0.882
H15	-0.497	3.128	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8322	2.7381	4.1420	5.2662	1.3492	2.4213	2.4213	2.8898	2.8898	4.4468	4.4468	6.2178	5.3916	5.3916
C2	1.8322		1.5184	2.5280	3.8870	2.4036	1.0916	1.0916	2.1466	2.1466	2.7518	2.7518	4.6943	4.2107	4.2107
C3	2.7381	1.5184		1.5233	2.5336	3.7311	2.1554	2.1554	1.0956	1.0956	2.1504	2.1504	3.4858	2.7996	2.7996
C4	4.1420	2.5280	1.5233		1.5209	4.9299	2.7801	2.7801	2.1529	2.1529	1.0959	1.0959	2.1720	2.1697	2.1697
C5	5.2662	3.8870	2.5336	1.5209		6.2359	4.1941	4.1941	2.7635	2.7635	2.1520	2.1520	1.0922	1.0934	1.0934
H6	1.3492	2.4036	3.7311	4.9299	6.2359		2.6442	2.6442	4.0056	4.0056	5.0631	5.0631	7.0901	6.4468	6.4468
H7	2.4213	1.0916	2.1554	2.7801	4.1941	2.6442		1.7738	3.0559	2.4946	2.5533	3.1030	4.8758	4.4124	4.7539
H8	2.4213	1.0916	2.1554	2.7801	4.1941	2.6442	1.7738		2.4946	3.0559	3.1030	2.5533	4.8758	4.7539	4.4124
H9	2.8898	2.1466	1.0956	2.1529	2.7635	4.0056	3.0559	2.4946		1.7563	3.0561	2.5022	3.7674	3.1242	2.5811
H10	2.8898	2.1466	1.0956	2.1529	2.7635	4.0056	2.4946	3.0559	1.7563		2.5022	3.0561	3.7674	2.5811	3.1242
H11	4.4468	2.7518	2.1504	1.0959	2.1520	5.0631	2.5533	3.1030	3.0561	2.5022		1.7529	2.4937	2.5154	3.0692
H12	4.4468	2.7518	2.1504	1.0959	2.1520	5.0631	3.1030	2.5533	2.5022	3.0561	1.7529		2.4937	3.0692	2.5154
H13	6.2178	4.6943	3.4858	2.1720	1.0922	7.0901	4.8758	4.8758	3.7674	3.7674	2.4937	2.4937		1.7650	1.7650
H14	5.3916	4.2107	2.7996	2.1697	1.0934	6.4468	4.4124	4.7539	3.1242	2.5811	2.5154	3.0692	1.7650		1.7645
H15	5.3916	4.2107	2.7996	2.1697	1.0934	6.4468	4.7539	4.4124	2.5811	3.1242	3.0692	2.5154	1.7650	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.255	S1	C2	H7	109.176
S1	C2	H8	109.176	C2	S1	H6	96.970
C2	C3	C4	112.431	C2	C3	H9	109.342
C2	C3	H10	109.342	C3	C2	H7	110.270
C3	C2	H8	110.270	C3	C4	C5	112.669
C3	C4	H11	109.291	C3	C4	H12	109.291
C4	C3	H9	109.500	C4	C3	H10	109.500
C4	C5	H13	111.388	C4	C5	H14	111.128
C4	C5	H15	111.128	C5	C4	H11	109.581
C5	C4	H12	109.581	H7	C2	H8	108.670
H9	C3	H10	106.553	H11	C4	H12	106.221
H13	C5	H14	107.718	H13	C5	H15	107.718
H14	C5	H15	107.583

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

using model chemistry: HSEh1PBE/TZVP

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	-0.132
2	C	-0.267
3	C	-0.249
4	C	-0.207
5	C	-0.363
6	H	0.091
7	H	0.146
8	H	0.146
9	H	0.124
10	H	0.124
11	H	0.111
12	H	0.111
13	H	0.132
14	H	0.117
15	H	0.117

	x	y	z	Total
	-1.784	0.202	0.000	1.795
CHELPG
AIM
ESP

	x	y	z
x	10.036	-1.574	0.000
y	-1.574	11.613	0.000
z	0.000	0.000	7.945

<r²>	261.342
(<r²>)^1/2	16.166

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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