CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-595.494054
Energy at 298.15K	-595.506570
Nuclear repulsion energy	303.375483

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3040	25.57
2	A	3052	3034	25.14
3	A	3046	3029	29.35
4	A	3043	3025	40.20
5	A	3040	3023	6.30
6	A	2990	2972	19.19
7	A	2973	2956	25.94
8	A	2968	2951	24.04
9	A	2963	2946	29.32
10	A	2949	2932	25.56
11	A	2937	2920	3.72
12	A	2613	2598	8.43
13	A	1430	1421	6.11
14	A	1424	1415	1.02
15	A	1421	1413	10.59
16	A	1417	1408	4.49
17	A	1407	1398	1.99
18	A	1397	1389	4.10
19	A	1349	1341	3.04
20	A	1345	1338	7.99
21	A	1328	1321	2.50
22	A	1314	1306	0.81
23	A	1269	1262	2.69
24	A	1246	1239	6.49
25	A	1209	1202	8.10
26	A	1174	1167	8.50
27	A	1141	1135	0.51
28	A	1111	1104	2.88
29	A	1051	1044	0.71
30	A	1017	1011	0.81
31	A	994	988	2.33
32	A	942	937	5.73
33	A	918	913	0.68
34	A	862	857	2.74
35	A	840	835	1.43
36	A	778	773	0.45
37	A	762	757	8.84
38	A	703	699	1.17
39	A	444	442	0.14
40	A	386	383	0.05
41	A	366	364	0.79
42	A	249	248	0.01
43	A	229	228	0.74
44	A	205	204	0.38
45	A	189	187	1.32
46	A	135	134	9.28
47	A	97	96	0.14
48	A	41	41	9.29

Unscaled Zero Point Vibrational Energy (zpe) 33910.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33713.6 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/cc-pVDZ

A	B	C
0.14616	0.04956	0.03973

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	1.916	-0.004
H2	-1.020	2.106	-0.313
H3	0.112	2.186	1.071
H4	0.682	2.605	-0.576
S5	-2.222	-0.414	-0.181
H6	-2.729	-1.451	0.550
C7	-0.501	-0.520	0.499
H8	-0.524	-0.282	1.584
H9	-0.151	-1.564	0.375
C10	0.437	0.455	-0.232
H11	0.366	0.234	-1.322
C12	2.513	-1.114	-0.217
H13	3.584	-1.169	0.063
H14	2.007	-1.976	0.266
H15	2.447	-1.265	-1.315
C16	1.904	0.229	0.196
H17	2.512	1.050	-0.242
H18	1.981	0.357	1.300

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1081	1.1113	1.1089	3.2437	4.3866	2.5437	2.7678	3.5051	1.5353	2.1644	3.9254	4.7091	4.3751	4.2065	2.5319	2.6420	2.8196
H2	1.1081		1.7893	1.7930	2.7948	4.0390	2.7974	3.0900	3.8329	2.2037	2.5384	4.7811	5.6624	5.1143	4.9382	3.5117	3.6868	3.8296
H3	1.1113	1.7893		1.7924	3.7113	4.6439	2.8329	2.5998	3.8224	2.1909	3.0989	4.2795	4.9322	4.6430	4.8013	2.7940	2.9622	2.6250
H4	1.1089	1.7930	1.7924		4.2074	5.4177	3.5103	3.8021	4.3560	2.1915	2.5061	4.1611	4.8036	4.8422	4.3170	2.7812	2.4241	3.2032
S5	3.2437	2.7948	3.7113	4.2074		1.3665	1.8540	2.4535	2.4331	2.7979	2.9011	4.7864	5.8600	4.5305	4.8795	4.1932	4.9556	4.5229
H6	4.3866	4.0390	4.6439	5.4177	1.3665		2.4152	2.7015	2.5864	3.7771	3.9900	5.3084	6.3381	4.7738	5.5052	4.9413	5.8611	5.1007
C7	2.5437	2.7974	2.8329	3.5103	1.8540	2.4152		1.1111	1.1071	1.5377	2.1534	3.1539	4.1589	2.9089	3.5406	2.5374	3.4777	2.7517
H8	2.7678	3.0900	2.5998	3.8021	2.4535	2.7015	1.1111		1.8006	2.1827	3.0831	3.6271	4.4690	3.3181	4.2658	2.8430	3.7852	2.6007
H9	3.5051	3.8329	3.8224	4.3560	2.4331	2.5864	1.1071	1.8006		2.1879	2.5255	2.7656	3.7688	2.2000	3.1140	2.7332	3.7823	3.0153
C10	1.5353	2.2037	2.1909	2.1915	2.7979	3.7771	1.5377	2.1827	2.1879		1.1151	2.6019	3.5533	2.9357	2.8582	1.5449	2.1586	2.1773
H11	2.1644	2.5384	3.0989	2.5061	2.9011	3.9900	2.1534	3.0831	2.5255	1.1151		2.7658	3.7744	3.1779	2.5648	2.1621	2.5378	3.0829
C12	3.9254	4.7811	4.2795	4.1611	4.7864	5.3084	3.1539	3.6271	2.7656	2.6019	2.7658		1.1086	1.1093	1.1104	1.5318	2.1651	2.1796
H13	4.7091	5.6624	4.9322	4.8036	5.8600	6.3381	4.1589	4.4690	3.7688	3.5533	3.7744	1.1086		1.7826	1.7893	2.1896	2.4839	2.5357
H14	4.3751	5.1143	4.6430	4.8422	4.5305	4.7738	2.9089	3.3181	2.2000	2.9357	3.1779	1.1093	1.7826		1.7886	2.2083	3.1098	2.5520
H15	4.2065	4.9382	4.8013	4.3170	4.8795	5.5052	3.5406	4.2658	3.1140	2.8582	2.5648	1.1104	1.7893	1.7886		2.1934	2.5525	3.1127
C16	2.5319	3.5117	2.7940	2.7812	4.1932	4.9413	2.5374	2.8430	2.7332	1.5449	2.1621	1.5318	2.1896	2.2083	2.1934		1.1119	1.1141
H17	2.6420	3.6868	2.9622	2.4241	4.9556	5.8611	3.4777	3.7852	3.7823	2.1586	2.5378	2.1651	2.4839	3.1098	2.5525	1.1119		1.7728
H18	2.8196	3.8296	2.6250	3.2032	4.5229	5.1007	2.7517	2.6007	3.0153	2.1773	3.0829	2.1796	2.5357	2.5520	3.1127	1.1141	1.7728

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	111.736	C1	C10	H11	108.457
C1	C10	C16	110.568	H2	C1	H3	107.455
H2	C1	H4	107.949	H2	C1	C10	111.938
H3	C1	H4	107.671	H3	C1	C10	110.730
H4	C1	C10	110.919	S5	C7	H8	109.096
S5	C7	H9	107.829	S5	C7	C10	110.817
H6	S5	C7	95.992	C7	C10	H11	107.465
C7	C10	C16	110.798	H8	C7	H9	108.530
H8	C7	C10	109.932	H9	C7	C10	110.573
C10	C16	C12	115.491	C10	C16	H17	107.564
C10	C16	H18	108.864	H11	C10	C16	107.652
C12	C16	H17	108.929	C12	C16	H18	109.930
H13	C12	H14	106.976	H13	C12	H15	107.481
H13	C12	C16	111.033	H14	C12	H15	107.378
H14	C12	C16	112.485	H15	C12	C16	111.233
H17	C16	H18	105.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	H	0.040
3	H	0.028
4	H	0.028
5	S	-0.116
6	H	0.084
7	C	-0.099
8	H	0.054
9	H	0.059
10	C	-0.137
11	H	0.014
12	C	-0.050
13	H	0.031
14	H	0.034
15	H	0.035
16	C	-0.034
17	H	0.018
18	H	0.016

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

	x	y	z	Total
	1.242	-0.548	0.807	1.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.039	2.063	-1.794
y	2.063	-46.540	-1.764
z	-1.794	-1.764	-47.767

Traceless
	x	y	z
x	-1.886	2.063	-1.794
y	2.063	1.864	-1.764
z	-1.794	-1.764	0.022

Polar
3z²-r²	0.045
x²-y²	-2.500
xy	2.063
xz	-1.794
yz	-1.764

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

	x	y	z
x	13.454	0.373	0.131
y	0.373	10.938	-0.404
z	0.131	-0.404	9.314

<r²> (average value of r²) Å²

<r²>	290.516
(<r²>)^1/2	17.045

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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