CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-593.738205
Energy at 298.15K	-593.751476
Nuclear repulsion energy	312.654536

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	2978	42.27
2	A	3301	2972	56.80
3	A	3295	2966	68.69
4	A	3282	2955	54.69
5	A	3278	2951	111.68
6	A	3266	2940	8.40
7	A	3264	2939	4.17
8	A	3210	2890	10.93
9	A	3205	2886	33.49
10	A	3197	2879	62.30
11	A	3191	2873	29.44
12	A	2671	2405	38.07
13	A	1670	1504	4.72
14	A	1655	1490	24.03
15	A	1653	1488	10.94
16	A	1644	1480	4.06
17	A	1642	1478	5.03
18	A	1636	1473	4.09
19	A	1579	1422	8.67
20	A	1572	1416	13.71
21	A	1559	1404	6.91
22	A	1522	1370	0.80
23	A	1485	1337	0.69
24	A	1456	1311	1.04
25	A	1383	1246	35.67
26	A	1323	1191	4.70
27	A	1300	1170	13.32
28	A	1253	1128	1.79
29	A	1189	1071	5.30
30	A	1143	1030	12.21
31	A	1090	981	3.34
32	A	1061	955	0.32
33	A	1034	931	1.01
34	A	995	896	3.84
35	A	946	852	5.74
36	A	838	754	5.71
37	A	702	632	10.40
38	A	508	458	1.45
39	A	436	393	0.55
40	A	396	357	0.43
41	A	382	344	0.22
42	A	353	318	2.93
43	A	273	246	1.92
44	A	245	221	2.91
45	A	240	216	0.14
46	A	206	185	1.23
47	A	179	161	26.61
48	A	62	56	3.19

Unscaled Zero Point Vibrational Energy (zpe) 37538.2 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 33799.4 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 HF/SDD

A	B	C
0.12136	0.06842	0.04681

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.192	-1.667	0.158
H2	-2.069	-2.079	-0.330
H3	-0.353	-2.313	-0.063
H4	-1.363	-1.697	1.231
C5	0.511	1.892	-0.002
H6	-0.291	2.513	0.378
H7	1.436	2.261	0.424
H8	0.565	2.017	-1.077
S9	1.815	-0.602	-0.131
H10	2.749	0.123	0.525
C11	0.282	0.420	0.364
H12	0.192	0.316	1.437
C13	-0.954	-0.219	-0.314
H14	-0.773	-0.231	-1.385
C15	-2.225	0.618	-0.053
H16	-2.399	0.743	1.012
H17	-2.173	1.600	-0.504
H18	-3.089	0.113	-0.470

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0847	1.0812	1.0864	3.9485	4.2821	4.7332	4.2643	3.2029	4.3437	2.5633	2.7357	1.5420	2.1492	2.5169	2.8274	3.4754	2.6767
H2	1.0847		1.7517	1.7548	4.7460	4.9746	5.6285	4.9261	4.1596	5.3653	3.5001	3.7373	2.1684	2.4911	2.7153	3.1417	3.6845	2.4217
H3	1.0812	1.7517		1.7530	4.2931	4.8469	4.9353	4.5407	2.7629	3.9880	2.8381	3.0759	2.1932	2.5015	3.4778	3.8312	4.3381	3.6792
H4	1.0864	1.7548	1.7530		4.2320	4.4275	4.9139	4.7786	3.6267	4.5516	2.8174	2.5521	2.1766	3.0557	2.7839	2.6593	3.8129	3.0248
C5	3.9485	4.7460	4.2931	4.2320		1.0834	1.0838	1.0836	2.8174	2.9009	1.5341	2.1576	2.5877	2.8396	3.0183	3.2885	2.7455	4.0425
H6	4.2821	4.9746	4.8469	4.4275	1.0834		1.7464	1.7600	3.7949	3.8699	2.1708	2.4864	2.8950	3.2968	2.7419	2.8248	2.2698	3.7828
H7	4.7332	5.6285	4.9353	4.9139	1.0838	1.7464		1.7531	2.9405	2.5102	2.1733	2.5205	3.5219	3.7893	4.0411	4.1660	3.7845	5.0883
H8	4.2643	4.9261	4.5407	4.7786	1.0836	1.7600	1.7531		3.0521	3.3046	2.1699	3.0581	2.8085	2.6336	3.2851	3.8438	2.8281	4.1649
S9	3.2029	4.1596	2.7629	3.6267	2.8174	3.7949	2.9405	3.0521		1.3521	1.9076	2.4366	2.8014	2.8992	4.2211	4.5685	4.5708	4.9677
H10	4.3437	5.3653	3.9880	4.5516	2.9009	3.8699	2.5102	3.3046	1.3521		2.4895	2.7216	3.8119	4.0215	5.0318	5.2075	5.2405	5.9222
C11	2.5633	3.5001	2.8381	2.8174	1.5341	2.1708	2.1733	2.1699	1.9076	2.4895		1.0813	1.5478	2.1437	2.5496	2.7770	2.8593	3.4867
H12	2.7357	3.7373	3.0759	2.5521	2.1576	2.4864	2.5205	3.0581	2.4366	2.7216	1.0813		2.1596	3.0317	2.8553	2.6595	3.3180	3.8006
C13	1.5420	2.1684	2.1932	2.1766	2.5877	2.8950	3.5219	2.8085	2.8014	3.8119	1.5478	2.1596		1.0863	1.5439	2.1839	2.1978	2.1664
H14	2.1492	2.4911	2.5015	3.0557	2.8396	3.2968	3.7893	2.6336	2.8992	4.0215	2.1437	3.0317	1.0863		2.1456	3.0557	2.4674	2.5140
C15	2.5169	2.7153	3.4778	2.7839	3.0183	2.7419	4.0411	3.2851	4.2211	5.0318	2.5496	2.8553	1.5439	2.1456		1.0865	1.0824	1.0843
H16	2.8274	3.1417	3.8312	2.6593	3.2885	2.8248	4.1660	3.8438	4.5685	5.2075	2.7770	2.6595	2.1839	3.0557	1.0865		1.7570	1.7526
H17	3.4754	3.6845	4.3381	3.8129	2.7455	2.2698	3.7845	2.8281	4.5708	5.2405	2.8593	3.3180	2.1978	2.4674	1.0824	1.7570		1.7473
H18	2.6767	2.4217	3.6792	3.0248	4.0425	3.7828	5.0883	4.1649	4.9677	5.9222	3.4867	3.8006	2.1664	2.5140	1.0843	1.7526	1.7473

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.121	C1	C13	H14	108.469
C1	C13	C15	109.299	H2	C1	H3	107.952
H2	C1	H4	107.850	H2	C1	C13	110.069
H3	C1	H4	107.943	H3	C1	C13	112.269
H4	C1	C13	110.611	C5	C11	S9	109.407
C5	C11	H12	109.959	C5	C11	C13	114.203
H6	C5	H7	107.382	H6	C5	H8	108.615
H6	C5	C11	110.882	H7	C5	H8	107.966
H7	C5	C11	111.064	H8	C5	C11	110.803
S9	C11	H12	105.875	S9	C11	C13	107.883
H10	S9	C11	98.138	C11	C13	H14	107.652
C11	C13	C15	111.110	H12	C11	C13	109.164
C13	C15	H16	111.054	C13	C15	H17	112.426
C13	C15	H18	109.798	H14	C13	C15	108.059
H16	C15	H17	108.211	H16	C15	H18	107.677
H17	C15	H18	107.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.577
2	H	0.175
3	H	0.210
4	H	0.163
5	C	-0.547
6	H	0.186
7	H	0.183
8	H	0.192
9	S	-0.071
10	H	0.069
11	C	-0.353
12	H	0.219
13	C	0.027
14	H	0.182
15	C	-0.599
16	H	0.167
17	H	0.190
18	H	0.184

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.147	1.662	0.871	2.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.194	3.029	2.424
y	3.029	-49.489	0.523
z	2.424	0.523	-48.428

Traceless
	x	y	z
x	0.764	3.029	2.424
y	3.029	-1.178	0.523
z	2.424	0.523	0.414

Polar
3z²-r²	0.828
x²-y²	1.295
xy	3.029
xz	2.424
yz	0.523

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.699	-0.520	0.058
y	-0.520	9.788	0.524
z	0.058	0.524	7.797

<r²> (average value of r²) Å²

<r²>	255.420
(<r²>)^1/2	15.982

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: HF/SDD

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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All results from a given calculation for C5H12S (2-Butanethiol, 3-methyl-)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)