CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-595.939407
Energy at 298.15K	-595.952197
HF Energy	-595.939407
Nuclear repulsion energy	314.768316

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3023	30.70
2	A	3063	3020	34.08
3	A	3058	3015	32.31
4	A	3049	3006	32.54
5	A	3045	3002	65.86
6	A	3038	2995	1.21
7	A	2987	2945	43.02
8	A	2984	2942	24.44
9	A	2978	2937	20.55
10	A	2975	2933	18.28
11	A	2957	2915	3.69
12	A	2637	2600	9.57
13	A	1494	1473	2.97
14	A	1478	1457	2.85
15	A	1476	1455	17.93
16	A	1465	1445	2.47
17	A	1463	1442	3.20
18	A	1458	1437	1.12
19	A	1398	1378	4.81
20	A	1385	1366	8.10
21	A	1375	1355	2.63
22	A	1349	1330	0.45
23	A	1320	1301	0.81
24	A	1297	1279	3.05
25	A	1223	1206	23.60
26	A	1172	1156	2.05
27	A	1154	1138	8.38
28	A	1125	1109	0.44
29	A	1062	1047	2.18
30	A	1016	1002	9.54
31	A	971	957	2.34
32	A	952	938	0.42
33	A	918	905	0.64
34	A	901	888	1.86
35	A	878	865	1.94
36	A	768	757	2.88
37	A	664	655	3.40
38	A	469	463	0.42
39	A	404	398	0.52
40	A	364	359	0.16
41	A	360	355	0.14
42	A	326	322	1.18
43	A	250	247	1.13
44	A	236	232	1.62
45	A	223	220	0.09
46	A	195	193	1.22
47	A	171	169	11.32
48	A	53	52	1.09

Unscaled Zero Point Vibrational Energy (zpe) 34321.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 33841.3 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/cc-pVTZ

A	B	C
0.12233	0.07031	0.04770

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.172	-1.656	0.119
H2	-2.070	-2.064	-0.357
H3	-0.330	-2.300	-0.145
H4	-1.311	-1.716	1.205
C5	0.541	1.876	-0.034
H6	-0.279	2.515	0.309
H7	1.462	2.253	0.420
H8	0.634	1.977	-1.120
S9	1.774	-0.620	-0.101
H10	2.697	0.219	0.408
C11	0.296	0.419	0.352
H12	0.176	0.341	1.439
C13	-0.950	-0.201	-0.315
H14	-0.780	-0.183	-1.401
C15	-2.209	0.627	-0.013
H16	-2.362	0.720	1.070
H17	-2.161	1.632	-0.437
H18	-3.092	0.133	-0.431

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0947	1.0930	1.0966	3.9287	4.2699	4.7235	4.2423	3.1310	4.3097	2.5527	2.7472	1.5346	2.1520	2.5103	2.8224	3.4783	2.6804
H2	1.0947		1.7692	1.7712	4.7375	4.9616	5.6315	4.9216	4.1143	5.3408	3.5021	3.7484	2.1739	2.5081	2.7157	3.1416	3.6978	2.4233
H3	1.0930	1.7692		1.7680	4.2674	4.8369	4.9255	4.4918	2.6927	3.9768	2.8343	3.1207	2.1958	2.5020	3.4807	3.8377	4.3477	3.6917
H4	1.0966	1.7712	1.7680		4.2269	4.4462	4.9048	4.7777	3.5245	4.5215	2.8049	2.5484	2.1762	3.0692	2.7886	2.6567	3.8248	3.0436
C5	3.9287	4.7375	4.2674	4.2269		1.0948	1.0939	1.0947	2.7848	2.7549	1.5269	2.1588	2.5723	2.8023	3.0208	3.3143	2.7430	4.0491
H6	4.2699	4.9616	4.8369	4.4462	1.0948		1.7642	1.7787	3.7699	3.7601	2.1736	2.4922	2.8664	3.2335	2.7195	2.8533	2.2089	3.7598
H7	4.7235	5.6315	4.9255	4.9048	1.0939	1.7642		1.7707	2.9365	2.3795	2.1743	2.5198	3.5188	3.7784	4.0386	4.1711	3.7747	5.0949
H8	4.2423	4.9216	4.4918	4.7777	1.0947	1.7787	1.7707		3.0145	3.1123	2.1700	3.0720	2.8109	2.5970	3.3363	3.9179	2.8973	4.2138
S9	3.1310	4.1143	2.6927	3.5245	2.7848	3.7699	2.9365	3.0145		1.3475	1.8630	2.4186	2.7649	2.8985	4.1746	4.5029	4.5466	4.9347
H10	4.3097	5.3408	3.9768	4.5215	2.7549	3.7601	2.3795	3.1123	1.3475		2.4105	2.7269	3.7423	3.9398	4.9411	5.1272	5.1298	5.8501
C11	2.5527	3.5021	2.8343	2.8049	1.5269	2.1736	2.1743	2.1700	1.8630	2.4105		1.0965	1.5435	2.1427	2.5397	2.7696	2.8513	3.4886
H12	2.7472	3.7484	3.1207	2.5484	2.1588	2.4922	2.5198	3.0720	2.4186	2.7269	1.0965		2.1537	3.0415	2.8064	2.5927	3.2632	3.7703
C13	1.5346	2.1739	2.1958	2.1762	2.5723	2.8664	3.5188	2.8109	2.7649	3.7423	1.5435	2.1537		1.0990	1.5363	2.1815	2.2001	2.1702
H14	2.1520	2.5081	2.5020	3.0692	2.8023	3.2335	3.7784	2.5970	2.8985	3.9398	2.1427	3.0415	1.0990		2.1509	3.0697	2.4764	2.5272
C15	2.5103	2.7157	3.4807	2.7886	3.0208	2.7195	4.0386	3.3363	4.1746	4.9411	2.5397	2.8064	1.5363	2.1509		1.0969	1.0927	1.0945
H16	2.8224	3.1416	3.8377	2.6567	3.3143	2.8533	4.1711	3.9179	4.5029	5.1272	2.7696	2.5927	2.1815	3.0697	1.0969		1.7729	1.7686
H17	3.4783	3.6978	4.3477	3.8248	2.7430	2.2089	3.7747	2.8973	4.5466	5.1298	2.8513	3.2632	2.2001	2.4764	1.0927	1.7729		1.7650
H18	2.6804	2.4233	3.6917	3.0436	4.0491	3.7598	5.0949	4.2138	4.9347	5.8501	3.4886	3.7703	2.1702	2.5272	1.0945	1.7686	1.7650

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	112.147	C1	C13	H14	108.261
C1	C13	C15	109.517	H2	C1	H3	107.848
H2	C1	H4	107.805	H2	C1	C13	110.508
H3	C1	H4	107.691	H3	C1	C13	112.396
H4	C1	C13	110.425	C5	C11	S9	110.125
C5	C11	H12	109.332	C5	C11	C13	114.004
H6	C5	H7	107.297	H6	C5	H8	108.718
H6	C5	C11	111.132	H7	C5	H8	107.934
H7	C5	C11	111.079	H8	C5	C11	110.554
S9	C11	H12	106.863	S9	C11	C13	108.435
H10	S9	C11	96.590	C11	C13	H14	107.034
C11	C13	C15	111.580	H12	C11	C13	107.816
C13	C15	H16	110.726	C13	C15	H17	112.666
C13	C15	H18	110.133	H14	C13	C15	108.139
H16	C15	H17	108.123	H16	C15	H18	107.551
H17	C15	H18	107.450

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	H	0.077
3	H	0.096
4	H	0.072
5	C	-0.259
6	H	0.083
7	H	0.083
8	H	0.090
9	S	-0.182
10	H	0.070
11	C	-0.015
12	H	0.086
13	C	0.015
14	H	0.071
15	C	-0.267
16	H	0.073
17	H	0.084
18	H	0.081

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

	x	y	z	Total
	-0.961	1.252	0.501	1.656
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.488	2.520	1.532
y	2.520	-48.392	0.775
z	1.532	0.775	-48.265

Traceless
	x	y	z
x	0.840	2.520	1.532
y	2.520	-0.515	0.775
z	1.532	0.775	-0.325

Polar
3z²-r²	-0.650
x²-y²	0.903
xy	2.520
xz	1.532
yz	0.775

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

	x	y	z
x	14.082	-0.292	0.033
y	-0.292	12.649	0.190
z	0.033	0.190	9.918

<r²> (average value of r²) Å²

<r²>	251.068
(<r²>)^1/2	15.845

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

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

States and conformations

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