CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-595.941092
Energy at 298.15K	-595.953959
Nuclear repulsion energy	316.299209

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	3002	24.98
2	A	3118	2998	26.92
3	A	3114	2994	23.22
4	A	3106	2987	26.00
5	A	3102	2982	50.89
6	A	3096	2977	1.23
7	A	3042	2925	31.26
8	A	3038	2921	18.09
9	A	3033	2916	20.21
10	A	3030	2913	15.77
11	A	3012	2896	3.03
12	A	2694	2591	5.71
13	A	1511	1453	3.60
14	A	1498	1441	3.96
15	A	1493	1436	21.90
16	A	1484	1427	1.88
17	A	1481	1425	4.41
18	A	1477	1420	1.42
19	A	1416	1362	6.70
20	A	1405	1351	11.33
21	A	1396	1342	4.08
22	A	1375	1322	0.90
23	A	1343	1292	0.45
24	A	1317	1266	2.47
25	A	1244	1197	21.50
26	A	1198	1152	2.40
27	A	1175	1130	7.54
28	A	1153	1108	0.63
29	A	1086	1044	1.48
30	A	1038	998	11.17
31	A	984	946	2.92
32	A	968	931	0.70
33	A	928	892	0.63
34	A	927	891	2.22
35	A	892	858	2.45
36	A	791	761	2.72
37	A	692	665	1.99
38	A	474	456	0.36
39	A	401	386	0.46
40	A	369	355	0.11
41	A	356	342	0.12
42	A	330	317	1.07
43	A	248	238	0.83
44	A	235	226	2.03
45	A	224	215	0.11
46	A	197	189	1.46
47	A	166	160	12.03
48	A	60	57	1.59

Unscaled Zero Point Vibrational Energy (zpe) 34917.1 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33576.3 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 B3PW91/cc-pVTZ

A	B	C
0.12338	0.07114	0.04822

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.171	-1.644	0.116
H2	-2.061	-2.050	-0.368
H3	-0.330	-2.288	-0.139
H4	-1.322	-1.710	1.198
C5	0.551	1.866	-0.036
H6	-0.264	2.510	0.300
H7	1.469	2.240	0.421
H8	0.652	1.967	-1.119
S9	1.757	-0.623	-0.101
H10	2.690	0.195	0.418
C11	0.300	0.417	0.351
H12	0.181	0.342	1.435
C13	-0.945	-0.195	-0.311
H14	-0.777	-0.178	-1.395
C15	-2.197	0.630	-0.010
H16	-2.362	0.713	1.068
H17	-2.145	1.637	-0.423
H18	-3.076	0.146	-0.440

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0917	1.0902	1.0936	3.9128	4.2558	4.7061	4.2294	3.1092	4.2874	2.5431	2.7411	1.5275	2.1421	2.4981	2.8070	3.4653	2.6730
H2	1.0917		1.7630	1.7645	4.7193	4.9467	5.6115	4.9053	4.0856	5.3136	3.4899	3.7421	2.1656	2.4920	2.7075	3.1285	3.6892	2.4209
H3	1.0902	1.7630		1.7624	4.2479	4.8186	4.9044	4.4756	2.6706	3.9491	2.8204	3.1080	2.1888	2.4962	3.4671	3.8204	4.3346	3.6828
H4	1.0936	1.7645	1.7624		4.2208	4.4418	4.8979	4.7725	3.5141	4.5090	2.8054	2.5544	2.1708	3.0599	2.7748	2.6398	3.8088	3.0338
C5	3.9128	4.7193	4.2479	4.2208		1.0918	1.0910	1.0918	2.7660	2.7518	1.5206	2.1502	2.5620	2.7904	3.0135	3.3218	2.7333	4.0347
H6	4.2558	4.9467	4.8186	4.4418	1.0918		1.7577	1.7731	3.7493	3.7549	2.1682	2.4871	2.8555	3.2181	2.7140	2.8669	2.1955	3.7471
H7	4.7061	5.6115	4.9044	4.8979	1.0910	1.7577		1.7641	2.9239	2.3820	2.1665	2.5077	3.5063	3.7661	4.0267	4.1740	3.7593	5.0774
H8	4.2294	4.9053	4.4756	4.7725	1.0918	1.7731	1.7641		2.9941	3.1076	2.1644	3.0632	2.8066	2.5917	3.3361	3.9285	2.9005	4.2038
S9	3.1092	4.0856	2.6706	3.5141	2.7660	3.7493	2.9239	2.9941		1.3443	1.8460	2.4034	2.7445	2.8799	4.1490	4.4853	4.5210	4.9062
H10	4.2874	5.3136	3.9491	4.5090	2.7518	3.7549	2.3820	3.1076	1.3443		2.4012	2.7117	3.7284	3.9298	4.9250	5.1198	5.1151	5.8300
C11	2.5431	3.4899	2.8204	2.8054	1.5206	2.1682	2.1665	2.1644	1.8460	2.4012		1.0938	1.5376	2.1352	2.5320	2.7728	2.8400	3.4782
H12	2.7411	3.7421	3.1080	2.5544	2.1502	2.4871	2.5077	3.0632	2.4034	2.7117	1.0938		2.1466	3.0325	2.7976	2.5957	3.2463	3.7633
C13	1.5275	2.1656	2.1888	2.1708	2.5620	2.8555	3.5063	2.8066	2.7445	3.7284	1.5376	2.1466		1.0965	1.5290	2.1755	2.1931	2.1618
H14	2.1421	2.4920	2.4962	3.0599	2.7904	3.2181	3.7661	2.5917	2.8799	3.9298	2.1352	3.0325	1.0965		2.1414	3.0610	2.4722	2.5109
C15	2.4981	2.7075	3.4671	2.7748	3.0135	2.7140	4.0267	3.3361	4.1490	4.9250	2.5320	2.7976	1.5290	2.1414		1.0938	1.0898	1.0915
H16	2.8070	3.1285	3.8204	2.6398	3.3218	2.8669	4.1740	3.9285	4.4853	5.1198	2.7728	2.5957	2.1755	3.0610	1.0938		1.7672	1.7619
H17	3.4653	3.6892	4.3346	3.8088	2.7333	2.1955	3.7593	2.9005	4.5210	5.1151	2.8400	3.2463	2.1931	2.4722	1.0898	1.7672		1.7582
H18	2.6730	2.4209	3.6828	3.0338	4.0347	3.7471	5.0774	4.2038	4.9062	5.8300	3.4782	3.7633	2.1618	2.5109	1.0915	1.7619	1.7582

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	112.133	C1	C13	H14	108.320
C1	C13	C15	109.628	H2	C1	H3	107.799
H2	C1	H4	107.694	H2	C1	C13	110.436
H3	C1	H4	107.609	H3	C1	C13	112.389
H4	C1	C13	110.733	C5	C11	S9	110.119
C5	C11	H12	109.581	C5	C11	C13	113.809
H6	C5	H7	107.272	H6	C5	H8	108.585
H6	C5	C11	111.128	H7	C5	H8	107.841
H7	C5	C11	111.045	H8	C5	C11	110.828
S9	C11	H12	106.871	S9	C11	C13	108.067
H10	S9	C11	96.371	C11	C13	H14	107.120
C11	C13	C15	111.316	H12	C11	C13	108.142
C13	C15	H16	110.999	C13	C15	H17	112.667
C13	C15	H18	110.048	H14	C13	C15	108.170
H16	C15	H17	108.053	H16	C15	H18	107.454
H17	C15	H18	107.414

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.274
2	H	0.088
3	H	0.108
4	H	0.086
5	C	-0.282
6	H	0.094
7	H	0.096
8	H	0.105
9	S	-0.187
10	H	0.089
11	C	-0.066
12	H	0.111
13	C	-0.056
14	H	0.099
15	C	-0.291
16	H	0.088
17	H	0.097
18	H	0.094

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

	x	y	z	Total
	-0.940	1.282	0.530	1.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.981	2.561	1.605
y	2.561	-48.113	0.765
z	1.605	0.765	-47.959

Traceless
	x	y	z
x	1.055	2.561	1.605
y	2.561	-0.643	0.765
z	1.605	0.765	-0.412

Polar
3z²-r²	-0.823
x²-y²	1.132
xy	2.561
xz	1.605
yz	0.765

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	248.664
(<r²>)^1/2	15.769

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

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

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