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	-595.577792
Energy at 298.15K	-595.590468
HF Energy	-595.577792
Nuclear repulsion energy	300.631228

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'	3036	2999	48.83
2	A'	3033	2996	60.26
3	A'	2991	2955	24.36
4	A'	2965	2929	8.36
5	A'	2956	2920	30.12
6	A'	2939	2903	7.93
7	A'	2615	2583	5.39
8	A'	1459	1441	9.38
9	A'	1455	1437	11.07
10	A'	1439	1421	0.73
11	A'	1429	1412	6.45
12	A'	1369	1353	8.22
13	A'	1337	1321	0.44
14	A'	1287	1271	17.31
15	A'	1211	1197	6.28
16	A'	1166	1152	2.86
17	A'	1107	1094	2.21
18	A'	990	978	0.31
19	A'	956	944	1.24
20	A'	846	836	0.12
21	A'	763	754	0.75
22	A'	740	731	5.23
23	A'	508	501	1.06
24	A'	365	360	0.39
25	A'	239	237	1.06
26	A'	233	230	0.01
27	A'	174	172	1.46
28	A"	3045	3008	12.67
29	A"	3035	2998	12.31
30	A"	3027	2990	10.81
31	A"	2989	2953	12.55
32	A"	2961	2925	32.02
33	A"	1444	1427	0.85
34	A"	1433	1415	0.67
35	A"	1349	1333	10.65
36	A"	1324	1308	1.60
37	A"	1270	1255	0.00
38	A"	1174	1159	3.13
39	A"	1059	1046	0.18
40	A"	951	939	0.15
41	A"	922	911	0.79
42	A"	894	883	0.15
43	A"	745	736	2.59
44	A"	352	348	0.02
45	A"	222	219	1.38
46	A"	202	200	11.78
47	A"	97	96	0.75
48	A"	60	59	3.66

Unscaled Zero Point Vibrational Energy (zpe) 34079.1 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 33666.8 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
0.19723	0.03977	0.03710

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.604	-0.486	0.000
H2	2.548	0.085	0.000
S3	-2.122	1.435	0.000
H4	-3.262	0.706	0.000
C5	-0.947	0.025	0.000
C6	0.481	0.577	0.000
C7	1.604	-1.353	1.267
C8	1.604	-1.353	-1.267
H9	-1.132	-0.587	0.892
H10	-1.132	-0.587	-0.892
H11	0.606	1.226	-0.882
H12	0.606	1.226	0.882
H13	2.491	-2.001	-1.296
H14	2.491	-2.001	1.296
H15	0.721	-2.007	1.309
H16	0.721	-2.007	-1.309
H17	1.609	-0.735	2.178
H18	1.609	-0.735	-2.178

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1036	4.1916	5.0098	2.6015	1.5468	1.5351	1.5351	2.8794	2.8794	2.1694	2.1694	2.1824	2.1824	2.1925	2.1925	2.1918	2.1918
H2	1.1036		4.8607	5.8430	3.4954	2.1251	2.1365	2.1365	3.8458	3.8458	2.4191	2.4191	2.4572	2.4572	3.0707	3.0707	2.5092	2.5092
S3	4.1916	4.8607		1.3530	1.8352	2.7399	4.8223	4.8223	2.4209	2.4209	2.8741	2.8741	5.8959	5.8959	4.6525	4.6525	4.8346	4.8346
H4	5.0098	5.8430	1.3530		2.4133	3.7448	5.4334	5.4334	2.6465	2.6465	4.0009	4.0009	6.4889	6.4889	4.9947	4.9947	5.5274	5.5274
C5	2.6015	3.4954	1.8352	2.4133		1.5307	3.1638	3.1638	1.0972	1.0972	2.1522	2.1522	4.1957	4.1957	2.9373	2.9373	3.4432	3.4432
C6	1.5468	2.1251	2.7399	3.7448	1.5307		2.5675	2.5675	2.1797	2.1797	1.1022	1.1022	3.5172	3.5172	2.9074	2.9074	2.7820	2.7820
C7	1.5351	2.1365	4.8223	5.4334	3.1638	2.5675		2.5347	2.8658	3.5686	3.5022	2.7917	2.7894	1.0993	1.0996	2.8011	1.0998	3.4998
C8	1.5351	2.1365	4.8223	5.4334	3.1638	2.5675	2.5347		3.5686	2.8658	2.7917	3.5022	1.0993	2.7894	2.8011	1.0996	3.4998	1.0998
H9	2.8794	3.8458	2.4209	2.6465	1.0972	2.1797	2.8658	3.5686		1.7840	3.0746	2.5111	4.4627	3.9102	2.3725	3.2094	3.0317	4.1184
H10	2.8794	3.8458	2.4209	2.6465	1.0972	2.1797	3.5686	2.8658	1.7840		2.5111	3.0746	3.9102	4.4627	3.2094	2.3725	4.1184	3.0317
H11	2.1694	2.4191	2.8741	4.0009	2.1522	1.1022	3.5022	2.7917	3.0746	2.5111		1.7644	3.7604	4.3262	3.9078	3.2636	3.7706	2.5559
H12	2.1694	2.4191	2.8741	4.0009	2.1522	1.1022	2.7917	3.5022	2.5111	3.0746	1.7644		4.3262	3.7604	3.2636	3.9078	2.5559	3.7706
H13	2.1824	2.4572	5.8959	6.4889	4.1957	3.5172	2.7894	1.0993	4.4627	3.9102	3.7604	4.3262		2.5929	3.1496	1.7693	3.8011	1.7764
H14	2.1824	2.4572	5.8959	6.4889	4.1957	3.5172	1.0993	2.7894	3.9102	4.4627	4.3262	3.7604	2.5929		1.7693	3.1496	1.7764	3.8011
H15	2.1925	3.0707	4.6525	4.9947	2.9373	2.9074	1.0996	2.8011	2.3725	3.2094	3.9078	3.2636	3.1496	1.7693		2.6185	1.7778	3.8164
H16	2.1925	3.0707	4.6525	4.9947	2.9373	2.9074	2.8011	1.0996	3.2094	2.3725	3.2636	3.9078	1.7693	3.1496	2.6185		3.8164	1.7778
H17	2.1918	2.5092	4.8346	5.5274	3.4432	2.7820	1.0998	3.4998	3.0317	4.1184	3.7706	2.5559	3.8011	1.7764	1.7778	3.8164		4.3552
H18	2.1918	2.5092	4.8346	5.5274	3.4432	2.7820	3.4998	1.0998	4.1184	3.0317	2.5559	3.7706	1.7764	3.8011	3.8164	1.7778	4.3552

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	115.409	C1	C6	H11	108.798
C1	C6	H12	108.798	C1	C7	H14	110.790
C1	C7	H15	111.567	C1	C7	H17	111.509
C1	C8	H13	110.790	C1	C8	H16	111.567
C1	C8	H18	111.509	H2	C1	C6	105.381
H2	C1	C7	106.990	H2	C1	C8	106.990
S3	C5	C6	108.644	S3	C5	H9	108.669
S3	C5	H10	108.669	H4	S3	C5	97.238
C5	C6	H11	108.561	C5	C6	H12	108.561
C6	C1	C7	112.829	C6	C1	C8	112.829
C6	C5	H9	111.009	C6	C5	H10	111.009
C7	C1	C8	111.289	H9	C5	H10	108.781
H11	C6	H12	106.339	H13	C8	H16	107.149
H13	C8	H18	107.764	H14	C7	H15	107.149
H14	C7	H17	107.764	H15	C7	H17	107.866
H16	C8	H18	107.866

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.056
2	H	0.042
3	S	-0.211
4	H	0.097
5	C	-0.143
6	C	-0.102
7	C	-0.266
8	C	-0.266
9	H	0.099
10	H	0.099
11	H	0.073
12	H	0.073
13	H	0.077
14	H	0.077
15	H	0.068
16	H	0.068
17	H	0.079
18	H	0.079

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

	x	y	z	Total
	0.769	-1.492	0.000	1.679
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.234	3.381	0.000
y	3.381	-50.863	0.000
z	0.000	0.000	-49.475

Traceless
	x	y	z
x	3.935	3.381	0.000
y	3.381	-3.009	0.000
z	0.000	0.000	-0.926

Polar
3z²-r²	-1.853
x²-y²	4.630
xy	3.381
xz	0.000
yz	0.000

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

	x	y	z
x	14.110	-1.917	0.000
y	-1.917	12.218	0.000
z	0.000	0.000	11.126

<r²> (average value of r²) Å²

<r²>	311.461
(<r²>)^1/2	17.648

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-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, 3-methyl-)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)