CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-595.956150
Energy at 298.15K
HF Energy	-595.956150
Nuclear repulsion energy	305.927708

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3009	14.55
2	A	3134	2998	31.01
3	A	3125	2989	39.59
4	A	3121	2985	74.89
5	A	3117	2982	6.68
6	A	3077	2943	20.69
7	A	3072	2938	21.13
8	A	3048	2915	25.64
9	A	3045	2913	44.45
10	A	3039	2907	8.08
11	A	3032	2900	9.58
12	A	2785	2663	6.84
13	A	1518	1452	12.03
14	A	1509	1443	3.45
15	A	1507	1442	12.44
16	A	1501	1436	2.00
17	A	1495	1430	3.40
18	A	1485	1421	7.29
19	A	1427	1365	4.16
20	A	1425	1363	13.31
21	A	1400	1339	1.76
22	A	1388	1327	1.21
23	A	1337	1279	0.23
24	A	1318	1261	13.20
25	A	1286	1230	6.36
26	A	1238	1185	8.52
27	A	1192	1140	0.60
28	A	1158	1107	3.42
29	A	1101	1053	2.38
30	A	1056	1010	1.15
31	A	1041	996	2.60
32	A	992	949	5.91
33	A	955	913	0.95
34	A	910	871	4.27
35	A	885	847	2.12
36	A	812	777	0.51
37	A	796	761	8.41
38	A	732	700	1.27
39	A	466	445	0.20
40	A	406	389	0.11
41	A	390	373	1.20
42	A	265	253	0.16
43	A	250	239	0.03
44	A	206	197	1.88
45	A	185	177	0.04
46	A	113	108	7.35
47	A	92	88	1.84
48	A	33i	32i	18.78

Unscaled Zero Point Vibrational Energy (zpe) 35271.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 33737.4 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 wB97X-D/6-311G**

A	B	C
0.14880	0.05043	0.04023

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	1.906	0.005
H2	-0.989	2.113	-0.340
H3	0.069	2.139	1.074
H4	0.702	2.591	-0.515
S5	-2.218	-0.402	-0.162
H6	-2.694	-1.505	0.439
C7	-0.497	-0.535	0.467
H8	-0.492	-0.338	1.543
H9	-0.165	-1.558	0.298
C10	0.438	0.453	-0.242
H11	0.376	0.254	-1.320
C12	2.503	-1.111	-0.201
H13	3.569	-1.142	0.036
H14	2.032	-1.946	0.324
H15	2.395	-1.289	-1.275
C16	1.898	0.236	0.189
H17	2.499	1.033	-0.262
H18	1.975	0.379	1.275

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0920	1.0953	1.0931	3.2237	4.3850	2.5390	2.7696	3.4826	1.5309	2.1467	3.9091	4.6734	4.3546	4.1788	2.5151	2.6357	2.7824
H2	1.0920		1.7666	1.7655	2.8044	4.0746	2.8110	3.1301	3.8161	2.1908	2.5054	4.7544	5.6130	5.1026	4.8887	3.4834	3.6519	3.7943
H3	1.0953	1.7666		1.7696	3.6352	4.6173	2.7999	2.5826	3.7856	2.1710	3.0629	4.2561	4.9081	4.5936	4.7630	2.7835	2.9853	2.6018
H4	1.0931	1.7655	1.7696		4.1956	5.4052	3.4885	3.7732	4.3160	2.1716	2.4928	4.1288	4.7387	4.8013	4.3010	2.7332	2.3917	3.1173
S5	3.2237	2.8044	3.6352	4.1956		1.3434	1.8367	2.4266	2.4005	2.7904	2.9149	4.7738	5.8372	4.5474	4.8278	4.1796	4.9312	4.5002
H6	4.3850	4.0746	4.6173	5.4052	1.3434		2.4020	2.7260	2.5337	3.7554	3.9511	5.2512	6.2867	4.7481	5.3750	4.9176	5.8226	5.1038
C7	2.5390	2.8110	2.7999	3.4885	1.8367	2.4020		1.0938	1.0894	1.5332	2.1391	3.1269	4.1335	2.8994	3.4598	2.5313	3.4591	2.7565
H8	2.7696	3.1301	2.5826	3.7732	2.4266	2.7260	1.0938		1.7739	2.1619	3.0492	3.5506	4.4051	3.2309	4.1451	2.8056	3.7523	2.5826
H9	3.4826	3.8161	3.7856	4.3160	2.4005	2.5337	1.0894	1.7739		2.1677	2.4888	2.7508	3.7664	2.2310	3.0171	2.7367	3.7586	3.0478
C10	1.5309	2.1908	2.1710	2.1716	2.7904	3.7554	1.5332	2.1619	2.1677		1.0978	2.5910	3.5250	2.9351	2.8169	1.5382	2.1418	2.1612
H11	2.1467	2.5054	3.0629	2.4928	2.9149	3.9511	2.1391	3.0492	2.4888	1.0978		2.7642	3.7396	3.2069	2.5421	2.1439	2.4972	3.0508
C12	3.9091	4.7544	4.2561	4.1288	4.7738	5.2512	3.1269	3.5506	2.7508	2.5910	2.7642		1.0927	1.0927	1.0942	1.5280	2.1453	2.1631
H13	4.6734	5.6130	4.9081	4.7387	5.8372	6.2867	4.1335	4.4051	3.7664	3.5250	3.7396	1.0927		1.7584	1.7662	2.1714	2.4420	2.5275
H14	4.3546	5.1026	4.5936	4.8013	4.5474	4.7481	2.8994	3.2309	2.2310	2.9351	3.2069	1.0927	1.7584		1.7667	2.1903	3.0717	2.5124
H15	4.1788	4.8887	4.7630	4.3010	4.8278	5.3750	3.4598	4.1451	3.0171	2.8169	2.5421	1.0942	1.7662	1.7667		2.1727	2.5361	3.0764
C16	2.5151	3.4834	2.7835	2.7332	4.1796	4.9176	2.5313	2.8056	2.7367	1.5382	2.1439	1.5280	2.1714	2.1903	2.1727		1.0953	1.0975
H17	2.6357	3.6519	2.9853	2.3917	4.9312	5.8226	3.4591	3.7523	3.7586	2.1418	2.4972	2.1453	2.4420	3.0717	2.5361	1.0953		1.7504
H18	2.7824	3.7943	2.6018	3.1173	4.5002	5.1038	2.7565	2.5826	3.0478	2.1612	3.0508	2.1631	2.5275	2.5124	3.0764	1.0975	1.7504

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.921	C1	C10	H11	108.375
C1	C10	C16	110.064	H2	C1	H3	107.737
H2	C1	H4	107.799	H2	C1	C10	112.207
H3	C1	H4	107.927	H3	C1	C10	110.418
H4	C1	C10	110.595	S5	C7	H8	109.159
S5	C7	H9	107.474	S5	C7	C10	111.479
H6	S5	C7	96.883	C7	C10	H11	107.642
C7	C10	C16	111.005	H8	C7	H9	108.683
H8	C7	C10	109.632	H9	C7	C10	110.346
C10	C16	C12	115.347	C10	C16	H17	107.646
C10	C16	H18	109.015	H11	C10	C16	107.674
C12	C16	H17	108.603	C12	C16	H18	109.867
H13	C12	H14	107.151	H13	C12	H15	107.738
H13	C12	C16	110.808	H14	C12	H15	107.779
H14	C12	C16	112.334	H15	C12	C16	110.828
H17	C16	H18	105.927

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.290
2	H	0.140
3	H	0.113
4	H	0.118
5	S	-0.049
6	H	0.074
7	C	-0.374
8	H	0.157
9	H	0.168
10	C	-0.242
11	H	0.143
12	C	-0.318
13	H	0.123
14	H	0.113
15	H	0.118
16	C	-0.236
17	H	0.125
18	H	0.117

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

	x	y	z	Total
	1.476	-0.675	0.817	1.817
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.994	2.431	-1.717
y	2.431	-46.441	-1.851
z	-1.717	-1.851	-48.435

Traceless
	x	y	z
x	-2.556	2.431	-1.717
y	2.431	2.773	-1.851
z	-1.717	-1.851	-0.217

Polar
3z²-r²	-0.435
x²-y²	-3.552
xy	2.431
xz	-1.717
yz	-1.851

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

	x	y	z
x	13.273	0.280	0.257
y	0.280	10.819	-0.316
z	0.257	-0.316	9.321

<r²> (average value of r²) Å²

<r²>	286.718
(<r²>)^1/2	16.933

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: wB97X-D/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 (1-Butanethiol, 2-methyl-)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)