CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-596.067277
Energy at 298.15K	-596.080142
HF Energy	-596.067277
Nuclear repulsion energy	315.228701

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	2995	26.83
2	A	3108	2992	28.70
3	A	3102	2986	26.60
4	A	3095	2979	29.27
5	A	3089	2974	56.13
6	A	3082	2967	1.15
7	A	3036	2923	37.35
8	A	3034	2921	19.73
9	A	3028	2915	15.04
10	A	3025	2911	13.96
11	A	3004	2891	3.47
12	A	2677	2577	6.36
13	A	1521	1464	3.35
14	A	1507	1451	4.44
15	A	1503	1447	19.95
16	A	1494	1438	1.91
17	A	1492	1436	3.67
18	A	1487	1432	1.49
19	A	1428	1375	5.14
20	A	1417	1364	9.70
21	A	1407	1354	3.54
22	A	1380	1328	0.75
23	A	1352	1301	0.53
24	A	1327	1277	2.69
25	A	1253	1206	23.30
26	A	1196	1151	2.44
27	A	1179	1135	7.59
28	A	1147	1104	0.61
29	A	1083	1042	2.35
30	A	1037	998	9.07
31	A	990	953	2.22
32	A	970	934	0.27
33	A	936	901	0.62
34	A	917	883	1.60
35	A	896	863	2.20
36	A	784	755	2.45
37	A	683	658	2.55
38	A	477	459	0.35
39	A	405	390	0.44
40	A	370	357	0.12
41	A	358	345	0.11
42	A	333	321	1.10
43	A	250	240	0.85
44	A	236	227	1.91
45	A	226	218	0.10
46	A	199	191	1.09
47	A	167	161	11.59
48	A	59	57	1.41

Unscaled Zero Point Vibrational Energy (zpe) 34928.7 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 33622.4 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 B3LYP/Def2TZVPP

A	B	C
0.12264	0.07043	0.04778

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.188	-1.646	0.113
H2	-2.089	-2.043	-0.359
H3	-0.358	-2.297	-0.160
H4	-1.322	-1.717	1.195
C5	0.569	1.874	-0.039
H6	-0.231	2.526	0.312
H7	1.497	2.235	0.405
H8	0.655	1.979	-1.122
S9	1.768	-0.631	-0.099
H10	2.710	0.164	0.432
C11	0.306	0.418	0.344
H12	0.187	0.349	1.428
C13	-0.956	-0.190	-0.310
H14	-0.795	-0.172	-1.394
C15	-2.215	0.637	-0.005
H16	-2.369	0.729	1.073
H17	-2.172	1.640	-0.426
H18	-3.097	0.147	-0.421

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0911	1.0889	1.0928	3.9372	4.2854	4.7285	4.2500	3.1327	4.3095	2.5592	2.7574	1.5342	2.1438	2.5060	2.8212	3.4721	2.6729
H2	1.0911		1.7603	1.7631	4.7438	4.9773	5.6335	4.9275	4.1150	5.3402	3.5051	3.7540	2.1719	2.4982	2.7055	3.1321	3.6837	2.4116
H3	1.0889	1.7603		1.7609	4.2738	4.8473	4.9289	4.4978	2.7015	3.9769	2.8402	3.1337	2.1952	2.4951	3.4749	3.8364	4.3421	3.6796
H4	1.0928	1.7631	1.7609		4.2415	4.4690	4.9177	4.7887	3.5213	4.5137	2.8164	2.5687	2.1749	3.0599	2.7884	2.6630	3.8229	3.0389
C5	3.9372	4.7438	4.2738	4.2415		1.0905	1.0902	1.0909	2.7773	2.7799	1.5278	2.1505	2.5805	2.8076	3.0467	3.3443	2.7785	4.0699
H6	4.2854	4.9773	4.8473	4.4690	1.0905		1.7548	1.7714	3.7592	3.7742	2.1753	2.4822	2.8790	3.2414	2.7578	2.8955	2.2578	3.7955
H7	4.7285	5.6335	4.9289	4.9177	1.0902	1.7548		1.7624	2.9224	2.4004	2.1728	2.5138	3.5226	3.7795	4.0619	4.2027	3.8089	5.1127
H8	4.2500	4.9275	4.4978	4.7887	1.0909	1.7714	1.7624		3.0160	3.1512	2.1693	3.0623	2.8210	2.6086	3.3591	3.9405	2.9311	4.2331
S9	3.1327	4.1150	2.7015	3.5213	2.7773	3.7592	2.9224	3.0160		1.3416	1.8533	2.4070	2.7679	2.9082	4.1806	4.5100	4.5592	4.9369
H10	4.3095	5.3402	3.9769	4.5137	2.7799	3.7742	2.4004	3.1512	1.3416		2.4189	2.7194	3.7572	3.9662	4.9665	5.1507	5.1719	5.8688
C11	2.5592	3.5051	2.8402	2.8164	1.5278	2.1753	2.1728	2.1693	1.8533	2.4189		1.0928	1.5466	2.1407	2.5542	2.7902	2.8681	3.4981
H12	2.7574	3.7540	3.1337	2.5687	2.1505	2.4822	2.5138	3.0623	2.4070	2.7194	1.0928		2.1493	3.0332	2.8114	2.6084	3.2662	3.7736
C13	1.5342	2.1719	2.1952	2.1749	2.5805	2.8790	3.5226	2.8210	2.7679	3.7572	1.5466	2.1493		1.0956	1.5362	2.1803	2.1996	2.1695
H14	2.1438	2.4982	2.4951	3.0599	2.8076	3.2414	3.7795	2.6086	2.9082	3.9662	2.1407	3.0332	1.0956		2.1442	3.0618	2.4728	2.5188
C15	2.5060	2.7055	3.4749	2.7884	3.0467	2.7578	4.0619	3.3591	4.1806	4.9665	2.5542	2.8114	1.5362	2.1442		1.0931	1.0885	1.0909
H16	2.8212	3.1321	3.8364	2.6630	3.3443	2.8955	4.2027	3.9405	4.5100	5.1507	2.7902	2.6084	2.1803	3.0618	1.0931		1.7653	1.7604
H17	3.4721	3.6837	4.3421	3.8229	2.7785	2.2578	3.8089	2.9311	4.5592	5.1719	2.8681	3.2662	2.1996	2.4728	1.0885	1.7653		1.7553
H18	2.6729	2.4116	3.6796	3.0389	4.0699	3.7955	5.1127	4.2331	4.9369	5.8688	3.4981	3.7736	2.1695	2.5188	1.0909	1.7604	1.7553

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	112.338	C1	C13	H14	108.050
C1	C13	C15	109.411	H2	C1	H3	107.699
H2	C1	H4	107.674	H2	C1	C13	110.509
H3	C1	H4	107.627	H3	C1	C13	112.508
H4	C1	C13	110.637	C5	C11	S9	110.083
C5	C11	H12	109.163	C5	C11	C13	114.144
H6	C5	H7	107.165	H6	C5	H8	108.599
H6	C5	C11	111.268	H7	C5	H8	107.810
H7	C5	C11	111.088	H8	C5	C11	110.763
S9	C11	H12	106.706	S9	C11	C13	108.662
H10	S9	C11	97.119	C11	C13	H14	106.993
C11	C13	C15	111.901	H12	C11	C13	107.799
C13	C15	H16	110.921	C13	C15	H17	112.755
C13	C15	H18	110.189	H14	C13	C15	107.954
H16	C15	H17	108.035	H16	C15	H18	107.425
H17	C15	H18	107.302

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.263
2	H	0.078
3	H	0.094
4	H	0.070
5	C	-0.275
6	H	0.081
7	H	0.079
8	H	0.089
9	S	-0.215
10	H	0.090
11	C	0.042
12	H	0.073
13	C	0.047
14	H	0.047
15	C	-0.283
16	H	0.076
17	H	0.087
18	H	0.084

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

	x	y	z	Total
	-0.926	1.243	0.506	1.630
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.741	2.481	1.579
y	2.481	-48.814	0.779
z	1.579	0.779	-48.549

Traceless
	x	y	z
x	0.941	2.481	1.579
y	2.481	-0.669	0.779
z	1.579	0.779	-0.272

Polar
3z²-r²	-0.544
x²-y²	1.073
xy	2.481
xz	1.579
yz	0.779

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

	x	y	z
x	13.883	-0.299	-0.003
y	-0.299	12.491	0.171
z	-0.003	0.171	9.931

<r²> (average value of r²) Å²

<r²>	250.907
(<r²>)^1/2	15.840

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

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