CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-595.578319
Energy at 298.15K	-595.590894
HF Energy	-595.578319
Nuclear repulsion energy	304.998202

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3007	40.19
2	A	3042	3005	6.22
3	A	3037	3000	23.91
4	A	3034	2997	49.42
5	A	3029	2992	13.93
6	A	2982	2946	18.64
7	A	2973	2937	23.72
8	A	2967	2931	28.29
9	A	2962	2926	26.92
10	A	2947	2911	19.74
11	A	2934	2899	2.30
12	A	2627	2595	4.22
13	A	1456	1438	9.29
14	A	1448	1431	8.86
15	A	1447	1430	3.19
16	A	1444	1427	5.56
17	A	1432	1415	2.21
18	A	1423	1406	5.44
19	A	1362	1345	10.71
20	A	1361	1345	3.50
21	A	1335	1319	3.03
22	A	1319	1303	0.76
23	A	1281	1266	1.13
24	A	1259	1243	6.81
25	A	1222	1207	5.77
26	A	1186	1172	6.84
27	A	1144	1130	0.56
28	A	1111	1097	2.65
29	A	1049	1036	0.96
30	A	1016	1004	1.03
31	A	998	986	2.25
32	A	948	936	5.81
33	A	918	907	0.68
34	A	866	855	2.44
35	A	843	833	1.06
36	A	776	766	0.74
37	A	761	752	7.84
38	A	704	695	0.74
39	A	442	437	0.17
40	A	386	382	0.03
41	A	364	360	0.79
42	A	243	240	0.00
43	A	229	226	0.47
44	A	199	196	0.21
45	A	190	188	1.23
46	A	152	150	10.92
47	A	96	95	0.12
48	A	66	65	5.59

Unscaled Zero Point Vibrational Energy (zpe) 34026.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 33614.5 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/Def2TZVPP

A	B	C
0.14842	0.04998	0.04005

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.903	0.001
H2	-1.018	2.095	-0.342
H3	0.051	2.148	1.073
H4	0.675	2.596	-0.530
S5	-2.218	-0.405	-0.165
H6	-2.694	-1.524	0.427
C7	-0.499	-0.541	0.476
H8	-0.499	-0.338	1.557
H9	-0.164	-1.572	0.313
C10	0.433	0.449	-0.237
H11	0.372	0.243	-1.321
C12	2.526	-1.097	-0.208
H13	3.594	-1.124	0.051
H14	2.050	-1.950	0.294
H15	2.443	-1.259	-1.293
C16	1.899	0.242	0.196
H17	2.495	1.057	-0.245
H18	1.971	0.375	1.289

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0982	1.1009	1.0991	3.2105	4.3847	2.5408	2.7748	3.4933	1.5341	2.1536	3.9227	4.6932	4.3709	4.1964	2.5257	2.6392	2.8019
H2	1.0982		1.7747	1.7762	2.7784	4.0611	2.8078	3.1292	3.8212	2.1970	2.5143	4.7713	5.6375	5.1164	4.9128	3.4980	3.6647	3.8147
H3	1.1009	1.7747		1.7779	3.6332	4.6301	2.8090	2.5913	3.8031	2.1798	3.0767	4.2775	4.9294	4.6255	4.7887	2.7965	2.9834	2.6222
H4	1.0991	1.7762	1.7779		4.1846	5.4078	3.4974	3.7871	4.3345	2.1807	2.5015	4.1434	4.7637	4.8204	4.3097	2.7514	2.4006	3.1500
S5	3.2105	2.7784	3.6332	4.1846		1.3521	1.8389	2.4338	2.4095	2.7862	2.9090	4.7941	5.8593	4.5620	4.8710	4.1831	4.9351	4.5014
H6	4.3847	4.0611	4.6301	5.4078	1.3521		2.4058	2.7396	2.5334	3.7572	3.9467	5.2764	6.3119	4.7658	5.4245	4.9268	5.8347	5.1098
C7	2.5408	2.8078	2.8090	3.4974	1.8389	2.4058		1.1005	1.0963	1.5355	2.1446	3.1510	4.1557	2.9185	3.5074	2.5384	3.4696	2.7567
H8	2.7748	3.1292	2.5913	3.7871	2.4338	2.7396	1.1005		1.7846	2.1699	3.0623	3.5839	4.4312	3.2700	4.1988	2.8179	3.7625	2.5841
H9	3.4933	3.8212	3.8031	4.3345	2.4095	2.5334	1.0963	1.7846		2.1779	2.4994	2.7811	3.7933	2.2466	3.0781	2.7497	3.7807	3.0495
C10	1.5341	2.1970	2.1798	2.1807	2.7862	3.7572	1.5355	2.1699	2.1779		1.1045	2.6017	3.5415	2.9411	2.8411	1.5427	2.1495	2.1676
H11	2.1536	2.5143	3.0767	2.5015	2.9090	3.9467	2.1446	3.0623	2.4994	1.1045		2.7696	3.7584	3.1985	2.5585	2.1525	2.5157	3.0633
C12	3.9227	4.7713	4.2775	4.1434	4.7941	5.2764	3.1510	3.5839	2.7811	2.6017	2.7696		1.0987	1.0983	1.1000	1.5321	2.1544	2.1715
H13	4.6932	5.6375	4.9294	4.7637	5.8593	6.3119	4.1557	4.4312	3.7933	3.5415	3.7584	1.0987		1.7670	1.7740	2.1807	2.4597	2.5323
H14	4.3709	5.1164	4.6255	4.8204	4.5620	4.7658	2.9185	3.2700	2.2466	2.9411	3.1985	1.0983	1.7670		1.7750	2.1987	3.0869	2.5295
H15	4.1964	4.9128	4.7887	4.3097	4.8710	5.4245	3.5074	4.1988	3.0781	2.8411	2.5585	1.1000	1.7740	1.7750		2.1830	2.5430	3.0920
C16	2.5257	3.4980	2.7965	2.7514	4.1831	4.9268	2.5384	2.8179	2.7497	1.5427	2.1525	1.5321	2.1807	2.1987	2.1830		1.1018	1.1035
H17	2.6392	3.6647	2.9834	2.4006	4.9351	5.8347	3.4696	3.7625	3.7807	2.1495	2.5157	2.1544	2.4597	3.0869	2.5430	1.1018		1.7588
H18	2.8019	3.8147	2.6222	3.1500	4.5014	5.1098	2.7567	2.5841	3.0495	2.1676	3.0633	2.1715	2.5323	2.5295	3.0920	1.1035	1.7588

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	111.732	C1	C10	H11	108.308
C1	C10	C16	110.346	H2	C1	H3	107.611
H2	C1	H4	107.866	H2	C1	C10	112.090
H3	C1	H4	107.826	H3	C1	C10	110.554
H4	C1	C10	110.728	S5	C7	H8	109.192
S5	C7	H9	107.644	S5	C7	C10	110.999
H6	S5	C7	96.676	C7	C10	H11	107.528
C7	C10	C16	111.106	H8	C7	H9	108.655
H8	C7	C10	109.704	H9	C7	C10	110.586
C10	C16	C12	115.593	C10	C16	H17	107.577
C10	C16	H18	108.865	H11	C10	C16	107.652
C12	C16	H17	108.656	C12	C16	H18	109.891
H13	C12	H14	107.083	H13	C12	H15	107.577
H13	C12	C16	110.900	H14	C12	H15	107.690
H14	C12	C16	112.366	H15	C12	C16	111.002
H17	C16	H18	105.789

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.254
2	H	0.085
3	H	0.068
4	H	0.074
5	S	-0.217
6	H	0.098
7	C	-0.138
8	H	0.088
9	H	0.101
10	C	0.080
11	H	0.037
12	C	-0.259
13	H	0.081
14	H	0.071
15	H	0.078
16	C	-0.107
17	H	0.063
18	H	0.051

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

	x	y	z	Total
	1.382	-0.531	0.690	1.633
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.139	2.049	-1.395
y	2.049	-46.840	-1.635
z	-1.395	-1.635	-48.390

Traceless
	x	y	z
x	-2.523	2.049	-1.395
y	2.049	2.425	-1.635
z	-1.395	-1.635	0.099

Polar
3z²-r²	0.198
x²-y²	-3.299
xy	2.049
xz	-1.395
yz	-1.635

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

	x	y	z
x	14.848	0.243	0.209
y	0.243	12.237	-0.179
z	0.209	-0.179	10.433

<r²> (average value of r²) Å²

<r²>	288.484
(<r²>)^1/2	16.985

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

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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