CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-593.944971
Energy at 298.15K	-593.958170
HF Energy	-593.944971
Nuclear repulsion energy	306.264539

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	2961	18.87
2	A	3237	2934	40.81
3	A	3225	2923	99.59
4	A	3215	2914	75.94
5	A	3213	2912	16.49
6	A	3197	2897	20.82
7	A	3177	2880	14.63
8	A	3160	2864	25.38
9	A	3159	2863	56.25
10	A	3150	2855	9.06
11	A	3141	2847	7.80
12	A	2858	2590	5.86
13	A	1626	1474	7.30
14	A	1621	1469	7.35
15	A	1619	1468	4.23
16	A	1616	1465	1.37
17	A	1610	1460	4.20
18	A	1603	1453	4.64
19	A	1544	1399	4.06
20	A	1541	1397	5.28
21	A	1515	1373	2.61
22	A	1502	1362	1.35
23	A	1447	1312	1.42
24	A	1422	1289	15.14
25	A	1386	1256	5.84
26	A	1334	1209	6.86
27	A	1274	1154	1.47
28	A	1236	1120	3.09
29	A	1174	1064	1.27
30	A	1111	1007	1.51
31	A	1099	997	1.18
32	A	1060	960	2.93
33	A	1008	914	0.84
34	A	970	879	2.42
35	A	934	847	0.87
36	A	859	779	0.50
37	A	837	758	6.79
38	A	766	695	1.51
39	A	487	442	0.10
40	A	424	384	0.23
41	A	407	369	0.86
42	A	276	250	0.10
43	A	257	233	0.46
44	A	226	205	0.14
45	A	215	195	1.46
46	A	174	158	14.33
47	A	98	88	0.60
48	A	52	47	6.91

Unscaled Zero Point Vibrational Energy (zpe) 37163.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33685.1 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 HF/Def2TZVPP

A	B	C
0.14760	0.05027	0.04020

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.056	1.910	-0.002
H2	-0.940	2.137	-0.353
H3	0.095	2.154	1.055
H4	0.742	2.570	-0.517
S5	-2.230	-0.398	-0.163
H6	-2.736	-1.476	0.418
C7	-0.520	-0.523	0.471
H8	-0.527	-0.329	1.535
H9	-0.209	-1.541	0.316
C10	0.439	0.447	-0.235
H11	0.380	0.251	-1.303
C12	2.517	-1.117	-0.205
H13	3.571	-1.139	0.045
H14	2.055	-1.957	0.296
H15	2.432	-1.280	-1.274
C16	1.898	0.219	0.197
H17	2.499	1.010	-0.239
H18	1.975	0.348	1.274

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0807	1.0851	1.0831	3.2526	4.4085	2.5444	2.7770	3.4760	1.5302	2.1331	3.9070	4.6535	4.3634	4.1765	2.5088	2.6138	2.7840
H2	1.0807		1.7480	1.7454	2.8502	4.1073	2.8158	3.1327	3.8092	2.1845	2.4902	4.7505	5.5896	5.1141	4.8885	3.4699	3.6206	3.7880
H3	1.0851	1.7480		1.7508	3.6604	4.6465	2.8077	2.6035	3.7803	2.1669	3.0430	4.2610	4.8935	4.6171	4.7623	2.7806	2.9596	2.6163
H4	1.0831	1.7454	1.7508		4.2157	5.4171	3.4839	3.7717	4.3017	2.1632	2.4754	4.1046	4.6989	4.7836	4.2728	2.7161	2.3656	3.1094
S5	3.2526	2.8502	3.6604	4.2157		1.3251	1.8282	2.4058	2.3713	2.8011	2.9213	4.8022	5.8522	4.5833	4.8735	4.1900	4.9347	4.5063
H6	4.4085	4.1073	4.6465	5.4171	1.3251		2.4126	2.7278	2.5298	3.7692	3.9563	5.3022	6.3267	4.8165	5.4413	4.9392	5.8320	5.1236
C7	2.5444	2.8158	2.8077	3.4839	1.8282	2.4126		1.0817	1.0760	1.5361	2.1337	3.1680	4.1589	2.9528	3.5116	2.5442	3.4592	2.7622
H8	2.7770	3.1327	2.6035	3.7717	2.4058	2.7278	1.0817		1.7484	2.1607	3.0345	3.5941	4.4349	3.2946	4.1892	2.8231	3.7539	2.6051
H9	3.4760	3.8092	3.7803	4.3017	2.3713	2.5298	1.0760	1.7484		2.1629	2.4856	2.8079	3.8108	2.3020	3.0936	2.7482	3.7615	3.0425
C10	1.5302	2.1845	2.1669	2.1632	2.8011	3.7692	1.5361	2.1607	2.1629		1.0867	2.6014	3.5218	2.9451	2.8345	1.5389	2.1349	2.1556
H11	2.1331	2.4902	3.0430	2.4754	2.9213	3.9563	2.1337	3.0345	2.4856	1.0867		2.7648	3.7324	3.1992	2.5605	2.1344	2.4892	3.0317
C12	3.9070	4.7505	4.2610	4.1046	4.8022	5.3022	3.1680	3.5941	2.8079	2.6014	2.7648		1.0832	1.0816	1.0844	1.5266	2.1280	2.1514
H13	4.6535	5.5896	4.8935	4.6989	5.8522	6.3267	4.1589	4.4349	3.8108	3.5218	3.7324	1.0832		1.7405	1.7487	2.1599	2.4189	2.5033
H14	4.3634	5.1141	4.6171	4.7836	4.5833	4.8165	2.9528	3.2946	2.3020	2.9451	3.1992	1.0816	1.7405		1.7503	2.1838	3.0476	2.5052
H15	4.1765	4.8885	4.7623	4.2728	4.8735	5.4413	3.5116	4.1892	3.0936	2.8345	2.5605	1.0844	1.7487	1.7503		2.1673	2.5147	3.0580
C16	2.5088	3.4699	2.7806	2.7161	4.1900	4.9392	2.5442	2.8231	2.7482	1.5389	2.1344	1.5266	2.1599	2.1838	2.1673		1.0849	1.0869
H17	2.6138	3.6206	2.9596	2.3656	4.9347	5.8320	3.4592	3.7539	3.7615	2.1349	2.4892	2.1280	2.4189	3.0476	2.5147	1.0849		1.7322
H18	2.7840	3.7880	2.6163	3.1094	4.5063	5.1236	2.7622	2.6051	3.0425	2.1556	3.0317	2.1514	2.5033	2.5052	3.0580	1.0869	1.7322

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	112.153	C1	C10	H11	108.002
C1	C10	C16	109.660	H2	C1	H3	107.627
H2	C1	H4	107.542	H2	C1	C10	112.442
H3	C1	H4	107.708	H3	C1	C10	110.755
H4	C1	C10	110.575	S5	C7	H8	108.818
S5	C7	H9	106.587	S5	C7	C10	112.445
H6	S5	C7	98.577	C7	C10	H11	107.652
C7	C10	C16	111.663	H8	C7	H9	108.249
H8	C7	C10	110.041	H9	C7	C10	110.554
C10	C16	C12	116.117	C10	C16	H17	107.654
C10	C16	H18	109.146	H11	C10	C16	107.515
C12	C16	H17	107.947	C12	C16	H18	109.659
H13	C12	H14	107.030	H13	C12	H15	107.556
H13	C12	C16	110.554	H14	C12	H15	107.812
H14	C12	C16	112.584	H15	C12	C16	111.079
H17	C16	H18	105.803

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.206
2	H	0.075
3	H	0.048
4	H	0.058
5	S	-0.158
6	H	0.058
7	C	-0.113
8	H	0.063
9	H	0.076
10	C	0.105
11	H	0.018
12	C	-0.194
13	H	0.064
14	H	0.044
15	H	0.053
16	C	-0.073
17	H	0.049
18	H	0.033

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

	x	y	z	Total
	1.462	-0.548	0.870	1.787
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.491	2.222	-1.863
y	2.222	-47.140	-1.812
z	-1.863	-1.812	-48.149

Traceless
	x	y	z
x	-2.847	2.222	-1.863
y	2.222	2.180	-1.812
z	-1.863	-1.812	0.667

Polar
3z²-r²	1.333
x²-y²	-3.351
xy	2.222
xz	-1.863
yz	-1.812

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

	x	y	z
x	13.305	0.230	0.234
y	0.230	10.975	-0.164
z	0.234	-0.164	9.625

<r²> (average value of r²) Å²

<r²>	287.502
(<r²>)^1/2	16.956

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

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