CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-594.681627
Energy at 298.15K	-594.694689
HF Energy	-593.836035
Nuclear repulsion energy	301.485538

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	2980	68.26
2	A'	3174	2979	41.34
3	A'	3140	2948	20.82
4	A'	3097	2907	1.80
5	A'	3093	2903	32.32
6	A'	3077	2888	11.51
7	A'	2752	2583	23.72
8	A'	1573	1476	11.38
9	A'	1569	1473	5.89
10	A'	1561	1465	1.10
11	A'	1551	1456	9.08
12	A'	1484	1393	6.93
13	A'	1449	1360	3.41
14	A'	1411	1324	17.91
15	A'	1324	1243	11.17
16	A'	1255	1178	1.44
17	A'	1186	1113	2.91
18	A'	1061	996	0.68
19	A'	1024	961	2.57
20	A'	912	856	1.38
21	A'	812	762	1.76
22	A'	797	748	3.18
23	A'	544	510	0.97
24	A'	393	369	0.42
25	A'	269	252	0.75
26	A'	254	238	0.44
27	A'	194	182	1.96
28	A"	3198	3002	13.38
29	A"	3172	2977	15.63
30	A"	3168	2974	7.73
31	A"	3133	2941	13.20
32	A"	3093	2903	24.52
33	A"	1560	1464	1.02
34	A"	1547	1452	0.82
35	A"	1468	1378	11.12
36	A"	1426	1339	0.35
37	A"	1362	1279	0.01
38	A"	1261	1184	2.54
39	A"	1149	1079	0.31
40	A"	1021	959	0.13
41	A"	993	932	0.64
42	A"	956	897	0.23
43	A"	794	745	2.52
44	A"	381	358	0.02
45	A"	253	237	0.12
46	A"	185	173	18.77
47	A"	102	96	0.42
48	A"	54	50	7.76

Unscaled Zero Point Vibrational Energy (zpe) 36201.9 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 33979.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31G*

A	B	C
0.19802	0.04000	0.03733

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.611	-0.449	0.000
H2	2.546	0.129	0.000
S3	-2.139	1.385	0.000
H4	-3.248	0.625	0.000
C5	-0.936	0.006	0.000
C6	0.477	0.591	0.000
C7	1.611	-1.317	1.263
C8	1.611	-1.317	-1.263
H9	-1.097	-0.610	0.887
H10	-1.097	-0.610	-0.887
H11	0.591	1.237	-0.880
H12	0.591	1.237	0.880
H13	2.503	-1.951	-1.293
H14	2.503	-1.951	1.293
H15	0.738	-1.977	1.295
H16	0.738	-1.977	-1.295
H17	1.604	-0.700	2.168
H18	1.604	-0.700	-2.168

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0989	4.1747	4.9766	2.5872	1.5390	1.5320	1.5320	2.8544	2.8544	2.1585	2.1585	2.1733	2.1733	2.1851	2.1851	2.1820	2.1820
H2	1.0989		4.8504	5.8152	3.4836	2.1195	2.1348	2.1348	3.8215	3.8215	2.4134	2.4134	2.4494	2.4494	3.0628	3.0628	2.5043	2.5043
S3	4.1747	4.8504		1.3447	1.8300	2.7341	4.7915	4.7915	2.4191	2.4191	2.8722	2.8722	5.8611	5.8611	4.6105	4.6105	4.8014	4.8014
H4	4.9766	5.8152	1.3447		2.3938	3.7258	5.3831	5.3831	2.6340	2.6340	3.9861	3.9861	6.4332	6.4332	4.9330	4.9330	5.4768	5.4768
C5	2.5872	3.4836	1.8300	2.3938		1.5294	3.1355	3.1355	1.0921	1.0921	2.1494	2.1494	4.1628	4.1628	2.9002	2.9002	3.4126	3.4126
C6	1.5390	2.1195	2.7341	3.7258	1.5294		2.5537	2.5537	2.1702	2.1702	1.0974	1.0974	3.4987	3.4987	2.8883	2.8883	2.7630	2.7630
C7	1.5320	2.1348	4.7915	5.3831	3.1355	2.5537		2.5251	2.8243	3.5292	3.4864	2.7767	2.7799	1.0950	1.0954	2.7822	1.0954	3.4852
C8	1.5320	2.1348	4.7915	5.3831	3.1355	2.5537	2.5251		3.5292	2.8243	2.7767	3.4864	1.0950	2.7799	2.7822	1.0954	3.4852	1.0954
H9	2.8544	3.8215	2.4191	2.6340	1.0921	2.1702	2.8243	3.5292		1.7736	3.0634	2.5025	4.4173	3.8635	2.3243	3.1618	2.9908	4.0784
H10	2.8544	3.8215	2.4191	2.6340	1.0921	2.1702	3.5292	2.8243	1.7736		2.5025	3.0634	3.8635	4.4173	3.1618	2.3243	4.0784	2.9908
H11	2.1585	2.4134	2.8722	3.9861	2.1494	1.0974	3.4864	2.7767	3.0634	2.5025		1.7601	3.7408	4.3063	3.8838	3.2442	3.7503	2.5367
H12	2.1585	2.4134	2.8722	3.9861	2.1494	1.0974	2.7767	3.4864	2.5025	3.0634	1.7601		4.3063	3.7408	3.2442	3.8838	2.5367	3.7503
H13	2.1733	2.4494	5.8611	6.4332	4.1628	3.4987	2.7799	1.0950	4.4173	3.8635	3.7408	4.3063		2.5856	3.1329	1.7656	3.7880	1.7722
H14	2.1733	2.4494	5.8611	6.4332	4.1628	3.4987	1.0950	2.7799	3.8635	4.4173	4.3063	3.7408	2.5856		1.7656	3.1329	1.7722	3.7880
H15	2.1851	3.0628	4.6105	4.9330	2.9002	2.8883	1.0954	2.7822	2.3243	3.1618	3.8838	3.2442	3.1329	1.7656		2.5903	1.7729	3.7911
H16	2.1851	3.0628	4.6105	4.9330	2.9002	2.8883	2.7822	1.0954	3.1618	2.3243	3.2442	3.8838	1.7656	3.1329	2.5903		3.7911	1.7729
H17	2.1820	2.5043	4.8014	5.4768	3.4126	2.7630	1.0954	3.4852	2.9908	4.0784	3.7503	2.5367	3.7880	1.7722	1.7729	3.7911		4.3351
H18	2.1820	2.5043	4.8014	5.4768	3.4126	2.7630	3.4852	1.0954	4.0784	2.9908	2.5367	3.7503	1.7722	3.7880	3.7911	1.7729	4.3351

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.958	C1	C6	H11	108.763
C1	C6	H12	108.763	C1	C7	H14	110.543
C1	C7	H15	111.459	C1	C7	H17	111.207
C1	C8	H13	110.543	C1	C8	H16	111.459
C1	C8	H18	111.207	H2	C1	C6	105.720
H2	C1	C7	107.328	H2	C1	C8	107.328
S3	C5	C6	108.625	S3	C5	H9	109.142
S3	C5	H10	109.142	H4	S3	C5	96.691
C5	C6	H11	108.706	C5	C6	H12	108.706
C6	C1	C7	112.520	C6	C1	C8	112.520
C6	C5	H9	110.654	C6	C5	H10	110.654
C7	C1	C8	111.006	H9	C5	H10	108.596
H11	C6	H12	106.627	H13	C8	H16	107.430
H13	C8	H18	108.004	H14	C7	H15	107.430
H14	C7	H17	108.004	H15	C7	H17	108.042
H16	C8	H18	108.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: MP3/6-31G*

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 C5H12S (1-Butanethiol, 3-methyl-)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)