CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.954758
Energy at 298.15K	-595.967660
Nuclear repulsion energy	315.710306

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3022	25.27
2	A	3150	3018	28.13
3	A	3146	3015	22.14
4	A	3139	3008	26.22
5	A	3132	3002	54.02
6	A	3126	2996	1.47
7	A	3070	2942	24.50
8	A	3058	2930	19.50
9	A	3053	2926	25.90
10	A	3049	2922	17.97
11	A	3041	2914	2.87
12	A	2709	2596	5.10
13	A	1501	1438	3.90
14	A	1486	1424	3.54
15	A	1480	1418	22.22
16	A	1471	1410	2.13
17	A	1468	1407	4.41
18	A	1463	1402	1.35
19	A	1407	1349	7.73
20	A	1395	1337	11.37
21	A	1390	1332	3.60
22	A	1373	1316	1.31
23	A	1339	1283	0.55
24	A	1307	1252	3.26
25	A	1239	1188	22.83
26	A	1201	1151	1.98
27	A	1175	1126	6.24
28	A	1160	1112	1.87
29	A	1095	1050	1.26
30	A	1040	996	12.07
31	A	979	938	2.61
32	A	969	929	0.91
33	A	938	899	1.96
34	A	922	884	0.99
35	A	889	852	2.00
36	A	800	767	3.07
37	A	695	666	2.39
38	A	480	460	0.39
39	A	407	390	0.43
40	A	376	360	0.12
41	A	361	345	0.14
42	A	332	319	1.11
43	A	252	241	0.93
44	A	235	226	1.93
45	A	227	218	0.17
46	A	196	188	1.21
47	A	163	156	11.86
48	A	60	58	1.97

Unscaled Zero Point Vibrational Energy (zpe) 35048.6 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33587.1 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.12294	0.07096	0.04812

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.169	-1.650	0.126
H2	-2.064	-2.061	-0.359
H3	-0.323	-2.299	-0.129
H4	-1.319	-1.710	1.213
C5	0.537	1.870	-0.029
H6	-0.280	2.509	0.328
H7	1.464	2.247	0.419
H8	0.619	1.977	-1.118
S9	1.764	-0.616	-0.107
H10	2.700	0.197	0.432
C11	0.298	0.416	0.353
H12	0.180	0.335	1.443
C13	-0.944	-0.203	-0.310
H14	-0.770	-0.192	-1.398
C15	-2.196	0.627	-0.020
H16	-2.357	0.731	1.062
H17	-2.145	1.631	-0.456
H18	-3.081	0.133	-0.440

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0972	1.0958	1.0992	3.9144	4.2579	4.7122	4.2308	3.1188	4.2987	2.5440	2.7381	1.5284	2.1468	2.5026	2.8215	3.4724	2.6744
H2	1.0972		1.7717	1.7744	4.7245	4.9534	5.6218	4.9070	4.0994	5.3313	3.4955	3.7446	2.1700	2.4998	2.7126	3.1467	3.6941	2.4191
H3	1.0958	1.7717		1.7720	4.2571	4.8295	4.9147	4.4883	2.6811	3.9607	2.8262	3.1083	2.1934	2.4998	3.4756	3.8389	4.3437	3.6893
H4	1.0992	1.7744	1.7720		4.2185	4.4337	4.9016	4.7726	3.5274	4.5165	2.8053	2.5454	2.1752	3.0698	2.7840	2.6568	3.8245	3.0380
C5	3.9144	4.7245	4.2571	4.2185		1.0972	1.0964	1.0973	2.7734	2.7729	1.5219	2.1564	2.5625	2.7984	3.0019	3.2956	2.7260	4.0338
H6	4.2579	4.9534	4.8295	4.4337	1.0972		1.7662	1.7839	3.7598	3.7733	2.1715	2.4866	2.8638	3.2423	2.7077	2.8306	2.2049	3.7521
H7	4.7122	5.6218	4.9147	4.9016	1.0964	1.7662		1.7742	2.9262	2.3933	2.1716	2.5205	3.5114	3.7732	4.0261	4.1606	3.7640	5.0852
H8	4.2308	4.9070	4.4883	4.7726	1.0973	1.7839	1.7742		3.0095	3.1465	2.1689	3.0739	2.8011	2.5904	3.3092	3.8939	2.8632	4.1891
S9	3.1188	4.0994	2.6811	3.5274	2.7734	3.7598	2.9262	3.0095		1.3524	1.8515	2.4119	2.7472	2.8757	4.1517	4.4909	4.5226	4.9137
H10	4.2987	5.3313	3.9607	4.5165	2.7729	3.7733	2.3933	3.1465	1.3524		2.4138	2.7189	3.7406	3.9426	4.9358	5.1243	5.1303	5.8466
C11	2.5440	3.4955	2.8262	2.8053	1.5219	2.1715	2.1716	2.1689	1.8515	2.4138		1.0994	1.5378	2.1393	2.5302	2.7658	2.8455	3.4817
H12	2.7381	3.7446	3.1083	2.5454	2.1564	2.4866	2.5205	3.0739	2.4119	2.7189	1.0994		2.1513	3.0421	2.8059	2.5961	3.2699	3.7709
C13	1.5284	2.1700	2.1934	2.1752	2.5625	2.8638	3.5114	2.8011	2.7472	3.7406	1.5378	2.1513		1.1018	1.5298	2.1802	2.1968	2.1666
H14	2.1468	2.4998	2.4998	3.0698	2.7984	3.2423	3.7732	2.5904	2.8757	3.9426	2.1393	3.0421	1.1018		2.1455	3.0701	2.4701	2.5225
C15	2.5026	2.7126	3.4756	2.7840	3.0019	2.7077	4.0261	3.3092	4.1517	4.9358	2.5302	2.8059	1.5298	2.1455		1.0994	1.0954	1.0970
H16	2.8215	3.1467	3.8389	2.6568	3.2956	2.8306	4.1606	3.8939	4.4909	5.1243	2.7658	2.5961	2.1802	3.0701	1.0994		1.7773	1.7716
H17	3.4724	3.6941	4.3437	3.8245	2.7260	2.2049	3.7640	2.8632	4.5226	5.1303	2.8455	3.2699	2.1968	2.4701	1.0954	1.7773		1.7666
H18	2.6744	2.4191	3.6893	3.0380	4.0338	3.7521	5.0852	4.1891	4.9137	5.8466	3.4817	3.7709	2.1666	2.5225	1.0970	1.7716	1.7666

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.135	C1	C13	H14	108.326
C1	C13	C15	109.834	H2	C1	H3	107.782
H2	C1	H4	107.773	H2	C1	C13	110.402
H3	C1	H4	107.661	H3	C1	C13	112.359
H4	C1	C13	110.691	C5	C11	S9	110.216
C5	C11	H12	109.650	C5	C11	C13	113.753
H6	C5	H7	107.246	H6	C5	H8	108.756
H6	C5	C11	110.974	H7	C5	H8	107.948
H7	C5	C11	111.033	H8	C5	C11	110.756
S9	C11	H12	106.859	S9	C11	C13	107.940
H10	S9	C11	96.531	C11	C13	H14	107.123
C11	C13	C15	111.139	H12	C11	C13	108.169
C13	C15	H16	110.980	C13	C15	H17	112.565
C13	C15	H18	110.045	H14	C13	C15	108.127
H16	C15	H17	108.150	H16	C15	H18	107.527
H17	C15	H18	107.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.752
2	H	-0.122
3	H	-0.162
4	H	-0.068
5	C	0.624
6	H	-0.141
7	H	-0.219
8	H	-0.077
9	S	0.095
10	H	0.048
11	C	0.071
12	H	-0.394
13	C	-0.415
14	H	-0.458
15	C	0.854
16	H	-0.057
17	H	-0.161
18	H	-0.166

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

	x	y	z	Total
	-1.013	1.308	0.554	1.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.458	2.615	1.708
y	2.615	-48.408	0.855
z	1.708	0.855	-48.306

Traceless
	x	y	z
x	0.899	2.615	1.708
y	2.615	-0.526	0.855
z	1.708	0.855	-0.373

Polar
3z²-r²	-0.745
x²-y²	0.950
xy	2.615
xz	1.708
yz	0.855

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

	x	y	z
x	14.352	-0.313	-0.052
y	-0.313	13.000	-0.024
z	-0.052	-0.024	10.740

<r²> (average value of r²) Å²

<r²>	249.479
(<r²>)^1/2	15.795

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: mPW1PW91/aug-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 (2-Butanethiol, 3-methyl-)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)