CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-595.924186
Energy at 298.15K	-595.936984
HF Energy	-595.924186
Nuclear repulsion energy	314.210076

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3025	29.99
2	A	3067	3023	34.70
3	A	3062	3018	33.21
4	A	3052	3008	34.27
5	A	3048	3004	66.60
6	A	3041	2997	1.27
7	A	2993	2950	36.37
8	A	2986	2943	23.80
9	A	2981	2938	27.02
10	A	2976	2934	18.67
11	A	2961	2918	3.68
12	A	2628	2590	13.30
13	A	1498	1476	2.96
14	A	1481	1460	4.54
15	A	1480	1459	20.33
16	A	1469	1447	2.99
17	A	1466	1445	2.71
18	A	1461	1440	1.48
19	A	1401	1381	5.67
20	A	1389	1369	9.04
21	A	1378	1358	3.33
22	A	1354	1334	0.47
23	A	1323	1304	0.68
24	A	1300	1282	3.06
25	A	1226	1208	25.94
26	A	1175	1158	2.52
27	A	1155	1139	9.20
28	A	1126	1110	0.58
29	A	1064	1049	2.39
30	A	1018	1004	10.01
31	A	974	960	2.61
32	A	952	939	0.36
33	A	921	908	0.54
34	A	901	888	2.01
35	A	876	864	2.82
36	A	769	758	3.42
37	A	664	654	3.62
38	A	471	464	0.52
39	A	406	400	0.64
40	A	366	361	0.17
41	A	364	359	0.31
42	A	327	322	1.43
43	A	253	249	0.96
44	A	239	235	1.69
45	A	227	224	0.17
46	A	197	194	1.15
47	A	164	162	15.07
48	A	53	52	1.54

Unscaled Zero Point Vibrational Energy (zpe) 34374.9 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33879.9 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 B97D3/TZVP

A	B	C
0.12204	0.06996	0.04753

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.172	-1.660	0.127
H2	-2.066	-2.073	-0.353
H3	-0.325	-2.304	-0.127
H4	-1.319	-1.713	1.214
C5	0.530	1.879	-0.028
H6	-0.294	2.513	0.317
H7	1.449	2.262	0.430
H8	0.623	1.985	-1.114
S9	1.784	-0.616	-0.107
H10	2.700	0.224	0.427
C11	0.292	0.420	0.354
H12	0.176	0.336	1.442
C13	-0.951	-0.206	-0.315
H14	-0.777	-0.194	-1.401
C15	-2.212	0.623	-0.021
H16	-2.367	0.727	1.061
H17	-2.166	1.625	-0.458
H18	-3.094	0.122	-0.436

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0959	1.0940	1.0977	3.9306	4.2688	4.7268	4.2483	3.1435	4.3165	2.5537	2.7437	1.5357	2.1540	2.5126	2.8280	3.4809	2.6806
H2	1.0959		1.7710	1.7734	4.7404	4.9624	5.6358	4.9273	4.1237	5.3480	3.5040	3.7486	2.1755	2.5081	2.7201	3.1516	3.7006	2.4253
H3	1.0940	1.7710		1.7699	4.2707	4.8374	4.9294	4.5015	2.7009	3.9805	2.8336	3.1108	2.1972	2.5055	3.4837	3.8428	4.3508	3.6942
H4	1.0977	1.7734	1.7699		4.2270	4.4405	4.9068	4.7819	3.5456	4.5299	2.8079	2.5462	2.1780	3.0721	2.7894	2.6607	3.8279	3.0402
C5	3.9306	4.7404	4.2707	4.2270		1.0959	1.0951	1.0958	2.7932	2.7665	1.5273	2.1608	2.5738	2.8095	3.0169	3.3029	2.7421	4.0488
H6	4.2688	4.9624	4.8374	4.4405	1.0959		1.7651	1.7808	3.7799	3.7707	2.1743	2.4957	2.8677	3.2426	2.7144	2.8355	2.2118	3.7583
H7	4.7268	5.6358	4.9294	4.9068	1.0951	1.7651		1.7727	2.9460	2.3909	2.1764	2.5213	3.5216	3.7863	4.0368	4.1615	3.7763	5.0960
H8	4.2483	4.9273	4.5015	4.7819	1.0958	1.7808	1.7727		3.0203	3.1284	2.1712	3.0749	2.8135	2.6056	3.3303	3.9060	2.8881	4.2130
S9	3.1435	4.1237	2.7009	3.5456	2.7932	3.7799	2.9460	3.0203		1.3526	1.8732	2.4267	2.7726	2.8994	4.1841	4.5161	4.5540	4.9440
H10	4.3165	5.3480	3.9805	4.5299	2.7665	3.7707	2.3909	3.1284	1.3526		2.4167	2.7230	3.7499	3.9498	4.9486	5.1314	5.1399	5.8588
C11	2.5537	3.5040	2.8336	2.8079	1.5273	2.1743	2.1764	2.1712	1.8732	2.4167		1.0975	1.5438	2.1445	2.5405	2.7689	2.8551	3.4900
H12	2.7437	3.7486	3.1108	2.5462	2.1608	2.4957	2.5213	3.0749	2.4267	2.7230	1.0975		2.1558	3.0446	2.8152	2.6010	3.2789	3.7768
C13	1.5357	2.1755	2.1972	2.1780	2.5738	2.8677	3.5216	2.8135	2.7726	3.7499	1.5438	2.1558		1.1002	1.5374	2.1837	2.2016	2.1716
H14	2.1540	2.5081	2.5055	3.0721	2.8095	3.2426	3.7863	2.6056	2.8994	3.9498	2.1445	3.0446	1.1002		2.1521	3.0722	2.4754	2.5301
C15	2.5126	2.7201	3.4837	2.7894	3.0169	2.7144	4.0368	3.3303	4.1841	4.9486	2.5405	2.8152	1.5374	2.1521		1.0980	1.0938	1.0956
H16	2.8280	3.1516	3.8428	2.6607	3.3029	2.8355	4.1615	3.9060	4.5161	5.1314	2.7689	2.6010	2.1837	3.0722	1.0980		1.7750	1.7706
H17	3.4809	3.7006	4.3508	3.8279	2.7421	2.2118	3.7763	2.8881	4.5540	5.1399	2.8551	3.2789	2.2016	2.4754	1.0938	1.7750		1.7664
H18	2.6806	2.4253	3.6942	3.0402	4.0488	3.7583	5.0960	4.2130	4.9440	5.8588	3.4900	3.7768	2.1716	2.5301	1.0956	1.7706	1.7664

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	112.044	C1	C13	H14	108.473
C1	C13	C15	109.691	H2	C1	H3	107.946
H2	C1	H4	107.886	H2	C1	C13	110.402
H3	C1	H4	107.708	H3	C1	C13	112.253
H4	C1	C13	110.490	C5	C11	S9	110.037
C5	C11	H12	109.735	C5	C11	C13	113.870
H6	C5	H7	107.339	H6	C5	H8	108.689
H6	C5	C11	110.899	H7	C5	H8	108.020
H7	C5	C11	111.109	H8	C5	C11	110.661
S9	C11	H12	106.619	S9	C11	C13	108.083
H10	S9	C11	95.691	C11	C13	H14	107.208
C11	C13	C15	111.076	H12	C11	C13	108.223
C13	C15	H16	110.804	C13	C15	H17	112.499
C13	C15	H18	109.994	H14	C13	C15	108.211
H16	C15	H17	108.162	H16	C15	H18	107.638
H17	C15	H18	107.567

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.330
2	H	0.112
3	H	0.128
4	H	0.100
5	C	-0.349
6	H	0.116
7	H	0.114
8	H	0.125
9	S	-0.140
10	H	0.081
11	C	-0.117
12	H	0.141
13	C	-0.072
14	H	0.118
15	C	-0.375
16	H	0.106
17	H	0.124
18	H	0.119

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

	x	y	z	Total
	-0.927	1.319	0.548	1.703
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.387	2.625	1.696
y	2.625	-48.572	0.830
z	1.696	0.830	-48.462

Traceless
	x	y	z
x	1.130	2.625	1.696
y	2.625	-0.647	0.830
z	1.696	0.830	-0.483

Polar
3z²-r²	-0.966
x²-y²	1.185
xy	2.625
xz	1.696
yz	0.830

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

	x	y	z
x	13.885	-0.341	-0.012
y	-0.341	12.401	0.260
z	-0.012	0.260	9.781

<r²> (average value of r²) Å²

<r²>	251.918
(<r²>)^1/2	15.872

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

using model chemistry: B97D3/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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All results from a given calculation for C5H12S (2-Butanethiol, 3-methyl-)

using model chemistry: B97D3/TZVP

States and conformations

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