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	hartrees
Energy at 0K	-555.628606
Energy at 298.15K
HF Energy	-554.837225
Nuclear repulsion energy	221.814713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	2975	34.70
2	A'	3078	2916	34.22
3	A'	3056	2895	29.24
4	A'	3053	2892	22.89
5	A'	3047	2886	17.96
6	A'	2731	2587	13.78
7	A'	1509	1430	3.20
8	A'	1499	1420	0.96
9	A'	1492	1413	1.41
10	A'	1489	1410	0.29
11	A'	1428	1352	2.23
12	A'	1414	1339	3.89
13	A'	1345	1274	6.41
14	A'	1256	1190	23.08
15	A'	1148	1088	0.81
16	A'	1101	1043	0.23
17	A'	1062	1006	0.01
18	A'	940	890	1.43
19	A'	867	821	1.72
20	A'	767	726	2.12
21	A'	392	372	0.64
22	A'	325	308	0.68
23	A'	152	144	1.08
24	A"	3138	2973	75.61
25	A"	3135	2969	2.56
26	A"	3102	2939	16.94
27	A"	3083	2920	2.30
28	A"	1498	1419	5.81
29	A"	1333	1263	0.15
30	A"	1312	1243	0.98
31	A"	1238	1173	0.44
32	A"	1081	1024	1.03
33	A"	929	880	1.06
34	A"	796	754	0.00
35	A"	745	706	2.05
36	A"	256	243	0.02
37	A"	188	178	15.04
38	A"	113	107	1.59
39	A"	97	92	3.02

Atom	x (Å)	y (Å)	z (Å)
S1	1.390	-1.861	0.000
C2	-0.233	-0.990	0.000
C3	0.000	0.525	0.000
C4	-1.316	1.317	0.000
C5	-1.087	2.835	0.000
H6	0.890	-3.117	0.000
H7	-0.808	-1.286	0.895
H8	-0.808	-1.286	-0.895
H9	0.600	0.803	-0.889
H10	0.600	0.803	0.889
H11	-1.914	1.031	0.887
H12	-1.914	1.031	-0.887
H13	-2.045	3.385	0.000
H14	-0.515	3.148	0.893
H15	-0.515	3.148	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8416	2.7616	4.1742	5.3093	1.3522	2.4423	2.4423	2.9175	2.9175	4.4803	4.4803	6.2711	5.4330	5.4330
C2	1.8416		1.5332	2.5492	3.9194	2.4050	1.1046	1.1046	2.1680	2.1680	2.7754	2.7754	4.7363	4.2428	4.2428
C3	2.7616	1.5332		1.5357	2.5528	3.7496	2.1756	2.1756	1.1080	1.1080	2.1700	2.1700	3.5162	2.8181	2.8181
C4	4.1742	2.5492	1.5357		1.5343	4.9529	2.7991	2.7991	2.1738	2.1738	1.1082	1.1082	2.1929	2.1883	2.1883
C5	5.3093	3.9194	2.5528	1.5343		6.2719	4.2257	4.2257	2.7867	2.7867	2.1735	2.1735	1.1047	1.1059	1.1059
H6	1.3522	2.4050	3.7496	4.9529	6.2719		2.6533	2.6533	4.0304	4.0304	5.0855	5.0855	7.1344	6.4826	6.4826
H7	2.4423	1.1046	2.1756	2.7991	4.2257	2.6533		1.7909	3.0870	2.5193	2.5675	3.1258	4.9144	4.4431	4.7895
H8	2.4423	1.1046	2.1756	2.7991	4.2257	2.6533	1.7909		2.5193	3.0870	3.1258	2.5675	4.9144	4.7895	4.4431
H9	2.9175	2.1680	1.1080	2.1738	2.7867	4.0304	3.0870	2.5193		1.7772	3.0873	2.5253	3.8022	3.1490	2.5965
H10	2.9175	2.1680	1.1080	2.1738	2.7867	4.0304	2.5193	3.0870	1.7772		2.5253	3.0873	3.8022	2.5965	3.1490
H11	4.4803	2.7754	2.1700	1.1082	2.1735	5.0855	2.5675	3.1258	3.0873	2.5253		1.7747	2.5193	2.5374	3.0997
H12	4.4803	2.7754	2.1700	1.1082	2.1735	5.0855	3.1258	2.5675	2.5253	3.0873	1.7747		2.5193	3.0997	2.5374
H13	6.2711	4.7363	3.5162	2.1929	1.1047	7.1344	4.9144	4.9144	3.8022	3.8022	2.5193	2.5193		1.7873	1.7873
H14	5.4330	4.2428	2.8181	2.1883	1.1059	6.4826	4.4431	4.7895	3.1490	2.5965	2.5374	3.0997	1.7873		1.7861
H15	5.4330	4.2428	2.8181	2.1883	1.1059	6.4826	4.7895	4.4431	2.5965	3.1490	3.0997	2.5374	1.7873	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.492	S1	C2	H7	109.426
S1	C2	H8	109.426	C2	S1	H6	96.505
C2	C3	C4	112.333	C2	C3	H9	109.287
C2	C3	H10	109.287	C3	C2	H7	110.074
C3	C2	H8	110.074	C3	C4	C5	112.509
C3	C4	H11	109.254	C3	C4	H12	109.254
C4	C3	H9	109.561	C4	C3	H10	109.561
C4	C5	H13	111.356	C4	C5	H14	110.910
C4	C5	H15	110.910	C5	C4	H11	109.618
C5	C4	H12	109.618	H7	C2	H8	108.329
H9	C3	H10	106.649	H11	C4	H12	106.401
H13	C5	H14	107.902	H13	C5	H15	107.902
H14	C5	H15	107.709

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

using model chemistry: CCSD/cc-pVDZ

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

using model chemistry: CCSD/cc-pVDZ

States and conformations

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