CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-595.553747
Energy at 298.15K	-595.566462
Nuclear repulsion energy	313.935617

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3026	27.66
2	A	3049	3022	29.85
3	A	3047	3019	23.07
4	A	3038	3010	29.35
5	A	3035	3008	50.60
6	A	3030	3002	1.70
7	A	2971	2944	39.29
8	A	2969	2942	21.95
9	A	2964	2937	11.95
10	A	2962	2935	15.22
11	A	2940	2913	3.24
12	A	2613	2589	8.69
13	A	1470	1456	4.13
14	A	1456	1443	5.41
15	A	1450	1437	24.31
16	A	1441	1427	1.95
17	A	1438	1425	3.97
18	A	1434	1421	1.69
19	A	1371	1359	7.51
20	A	1360	1348	12.66
21	A	1350	1338	4.89
22	A	1329	1317	0.77
23	A	1298	1286	0.44
24	A	1274	1262	2.91
25	A	1206	1195	29.05
26	A	1161	1150	2.88
27	A	1137	1126	8.81
28	A	1119	1109	0.83
29	A	1057	1048	2.13
30	A	1006	997	12.69
31	A	955	946	3.11
32	A	940	932	0.84
33	A	902	894	0.70
34	A	901	892	2.50
35	A	866	858	3.52
36	A	767	760	3.29
37	A	665	659	3.26
38	A	464	460	0.46
39	A	393	389	0.64
40	A	360	357	0.18
41	A	353	350	0.20
42	A	323	320	1.38
43	A	243	241	0.80
44	A	233	231	2.21
45	A	220	218	0.13
46	A	193	191	2.88
47	A	174	173	15.48
48	A	61	61	1.52

Unscaled Zero Point Vibrational Energy (zpe) 34021.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 33711.5 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 PBEPBE/6-311G**

A	B	C
0.12158	0.07014	0.04752

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.168	-1.659	0.111
H2	-2.066	-2.072	-0.374
H3	-0.316	-2.302	-0.154
H4	-1.312	-1.730	1.203
C5	0.548	1.881	-0.042
H6	-0.282	2.528	0.283
H7	1.465	2.268	0.428
H8	0.661	1.975	-1.133
S9	1.773	-0.625	-0.097
H10	2.701	0.226	0.412
C11	0.296	0.426	0.353
H12	0.177	0.349	1.448
C13	-0.953	-0.197	-0.314
H14	-0.783	-0.173	-1.407
C15	-2.216	0.625	-0.005
H16	-2.382	0.700	1.084
H17	-2.170	1.644	-0.414
H18	-3.101	0.135	-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		1.1010	1.0998	1.1031	3.9369	4.2829	4.7386	4.2546	3.1244	4.3141	2.5587	2.7615	1.5371	2.1589	2.5152	2.8249	3.4912	2.6934
H2	1.1010		1.7782	1.7804	4.7510	4.9776	5.6523	4.9395	4.1119	5.3498	3.5139	3.7696	2.1813	2.5142	2.7263	3.1475	3.7180	2.4383
H3	1.0998	1.7782		1.7775	4.2725	4.8495	4.9391	4.4951	2.6793	3.9763	2.8406	3.1361	2.2043	2.5136	3.4923	3.8478	4.3673	3.7107
H4	1.1031	1.7804	1.7775		4.2482	4.4762	4.9292	4.8040	3.5254	4.5337	2.8205	2.5688	2.1857	3.0845	2.7961	2.6570	3.8382	3.0615
C5	3.9369	4.7510	4.2725	4.2482		1.1014	1.1005	1.1012	2.7903	2.7537	1.5291	2.1687	2.5780	2.8027	3.0366	3.3536	2.7539	4.0646
H6	4.2829	4.9776	4.8495	4.4762	1.1014		1.7721	1.7891	3.7831	3.7707	2.1820	2.5130	2.8694	3.2254	2.7288	2.8971	2.1983	3.7676
H7	4.7386	5.6523	4.9391	4.9292	1.1005	1.7721		1.7799	2.9570	2.3879	2.1833	2.5263	3.5319	3.7921	4.0545	4.2056	3.7832	5.1136
H8	4.2546	4.9395	4.4951	4.8040	1.1012	1.7891	1.7799		3.0119	3.0997	2.1779	3.0886	2.8279	2.6032	3.3733	3.9753	2.9405	4.2452
S9	3.1244	4.1119	2.6793	3.5254	2.7903	3.7831	2.9570	3.0119		1.3580	1.8673	2.4258	2.7678	2.9074	4.1816	4.5180	4.5608	4.9444
H10	4.3141	5.3498	3.9763	4.5337	2.7537	3.7707	2.3879	3.0997	1.3580		2.4136	2.7314	3.7492	3.9504	4.9511	5.1489	5.1405	5.8646
C11	2.5587	3.5139	2.8406	2.8205	1.5291	2.1820	2.1833	2.1779	1.8673	2.4136		1.1040	1.5470	2.1496	2.5459	2.7897	2.8563	3.5005
H12	2.7615	3.7696	3.1361	2.5688	2.1687	2.5130	2.5263	3.0886	2.4258	2.7314	1.1040		2.1627	3.0567	2.8127	2.6078	3.2635	3.7881
C13	1.5371	2.1813	2.2043	2.1857	2.5780	2.8694	3.5319	2.8279	2.7678	3.7492	1.5470	2.1627		1.1067	1.5387	2.1907	2.2097	2.1769
H14	2.1589	2.5142	2.5136	3.0845	2.8027	3.2254	3.7921	2.6032	2.9074	3.9504	2.1496	3.0567	1.1067		2.1582	3.0858	2.4927	2.5301
C15	2.5152	2.7263	3.4923	2.7961	3.0366	2.7288	4.0545	3.3733	4.1816	4.9511	2.5459	2.8127	1.5387	2.1582		1.1034	1.0994	1.1008
H16	2.8249	3.1475	3.8478	2.6570	3.3536	2.8971	4.2056	3.9753	4.5180	5.1489	2.7897	2.6078	2.1907	3.0858	1.1034		1.7831	1.7771
H17	3.4912	3.7180	4.3673	3.8382	2.7539	2.1983	3.7832	2.9405	4.5608	5.1405	2.8563	3.2635	2.2097	2.4927	1.0994	1.7831		1.7732
H18	2.6934	2.4383	3.7107	3.0615	4.0646	3.7676	5.1136	4.2452	4.9444	5.8646	3.5005	3.7881	2.1769	2.5301	1.1008	1.7771	1.7732

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	112.126	C1	C13	H14	108.389
C1	C13	C15	109.715	H2	C1	H3	107.805
H2	C1	H4	107.758	H2	C1	C13	110.461
H3	C1	H4	107.592	H3	C1	C13	112.370
H4	C1	C13	110.679	C5	C11	S9	110.085
C5	C11	H12	109.850	C5	C11	C13	113.880
H6	C5	H7	107.181	H6	C5	H8	108.636
H6	C5	C11	111.050	H7	C5	H8	107.882
H7	C5	C11	111.212	H8	C5	C11	110.739
S9	C11	H12	106.619	S9	C11	C13	107.955
H10	S9	C11	95.596	C11	C13	H14	107.031
C11	C13	C15	111.194	H12	C11	C13	108.173
C13	C15	H16	110.950	C13	C15	H17	112.721
C13	C15	H18	110.014	H14	C13	C15	108.237
H16	C15	H17	108.093	H16	C15	H18	107.455
H17	C15	H18	107.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	H	0.121
3	H	0.141
4	H	0.118
5	C	-0.291
6	H	0.126
7	H	0.125
8	H	0.141
9	S	-0.054
10	H	0.084
11	C	-0.358
12	H	0.175
13	C	-0.239
14	H	0.150
15	C	-0.313
16	H	0.120
17	H	0.126
18	H	0.126

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

	x	y	z	Total
	-0.985	1.392	0.570	1.798
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.531	2.812	1.735
y	2.812	-48.766	0.830
z	1.735	0.830	-49.125

Traceless
	x	y	z
x	1.415	2.812	1.735
y	2.812	-0.438	0.830
z	1.735	0.830	-0.977

Polar
3z²-r²	-1.953
x²-y²	1.236
xy	2.812
xz	1.735
yz	0.830

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

	x	y	z
x	13.692	-0.371	0.063
y	-0.371	12.231	0.278
z	0.063	0.278	9.451

<r²> (average value of r²) Å²

<r²>	252.306
(<r²>)^1/2	15.884

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

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

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