CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-595.827602
Energy at 298.15K	-595.840416
HF Energy	-595.827602
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3022	27.64
2	A	3081	3021	41.38
3	A	3078	3018	34.05
4	A	3066	3006	38.50
5	A	3062	3002	68.34
6	A	3055	2995	0.69
7	A	2999	2940	41.47
8	A	2996	2938	33.86
9	A	2991	2932	17.04
10	A	2987	2928	19.69
11	A	2971	2913	4.80
12	A	2637	2585	35.14
13	A	1526	1496	2.02
14	A	1508	1478	18.05
15	A	1507	1478	2.55
16	A	1496	1466	2.96
17	A	1493	1464	2.33
18	A	1487	1458	0.80
19	A	1425	1397	4.20
20	A	1413	1385	5.94
21	A	1402	1374	1.86
22	A	1372	1345	0.40
23	A	1338	1312	0.92
24	A	1313	1287	4.72
25	A	1245	1220	33.84
26	A	1186	1162	2.55
27	A	1168	1145	9.22
28	A	1138	1116	0.61
29	A	1077	1056	2.25
30	A	1029	1009	9.04
31	A	981	962	2.49
32	A	962	943	0.41
33	A	929	911	0.81
34	A	911	894	2.30
35	A	890	872	3.14
36	A	776	761	3.10
37	A	668	655	4.08
38	A	472	463	0.57
39	A	409	401	0.65
40	A	374	366	0.30
41	A	368	360	0.29
42	A	329	323	1.48
43	A	256	251	1.72
44	A	241	236	2.35
45	A	227	223	0.09
46	A	196	192	3.02
47	A	181	177	14.54
48	A	55	54	1.29

Unscaled Zero Point Vibrational Energy (zpe) 34675.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 33995.4 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 B97D3/6-31G*

A	B	C
0.12155	0.06979	0.04737

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.179	-1.661	0.117
H2	-2.086	-2.066	-0.355
H3	-0.338	-2.312	-0.156
H4	-1.311	-1.724	1.209
C5	0.542	1.881	-0.036
H6	-0.283	2.521	0.308
H7	1.465	2.264	0.421
H8	0.634	1.982	-1.127
S9	1.782	-0.622	-0.100
H10	2.705	0.229	0.405
C11	0.297	0.419	0.353
H12	0.173	0.345	1.446
C13	-0.954	-0.202	-0.317
H14	-0.784	-0.183	-1.408
C15	-2.214	0.630	-0.011
H16	-2.364	0.729	1.076
H17	-2.167	1.638	-0.443
H18	-3.104	0.133	-0.424

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0998	1.0979	1.1014	3.9410	4.2812	4.7425	4.2553	3.1457	4.3292	2.5616	2.7597	1.5394	2.1602	2.5175	2.8351	3.4896	2.6864
H2	1.0998		1.7764	1.7792	4.7523	4.9728	5.6534	4.9374	4.1367	5.3663	3.5150	3.7626	2.1815	2.5194	2.7210	3.1529	3.7061	2.4241
H3	1.0979	1.7764		1.7760	4.2858	4.8553	4.9521	4.5084	2.7118	4.0040	2.8498	3.1438	2.2042	2.5097	3.4923	3.8562	4.3627	3.7012
H4	1.1014	1.7792	1.7760		4.2398	4.4591	4.9223	4.7928	3.5342	4.5371	2.8121	2.5565	2.1849	3.0820	2.8009	2.6730	3.8427	3.0548
C5	3.9410	4.7523	4.2858	4.2398		1.0995	1.0992	1.0993	2.7941	2.7565	1.5324	2.1660	2.5792	2.8104	3.0266	3.3174	2.7503	4.0612
H6	4.2812	4.9728	4.8553	4.4591	1.0995		1.7708	1.7865	3.7828	3.7663	2.1805	2.4973	2.8727	3.2414	2.7212	2.8508	2.2121	3.7672
H7	4.7425	5.6534	4.9521	4.9223	1.0992	1.7708		1.7794	2.9496	2.3820	2.1848	2.5307	3.5320	3.7935	4.0489	4.1767	3.7859	5.1115
H8	4.2553	4.9374	4.5084	4.7928	1.0993	1.7865	1.7794		3.0259	3.1153	2.1788	3.0841	2.8185	2.6032	3.3443	3.9253	2.9040	4.2283
S9	3.1457	4.1367	2.7118	3.5342	2.7941	3.7828	2.9496	3.0259		1.3531	1.8698	2.4314	2.7765	2.9137	4.1887	4.5162	4.5636	4.9543
H10	4.3292	5.3663	4.0040	4.5371	2.7565	3.7663	2.3820	3.1153	1.3531		2.4160	2.7398	3.7537	3.9530	4.9524	5.1369	5.1419	5.8678
C11	2.5616	3.5150	2.8498	2.8121	1.5324	2.1805	2.1848	2.1788	1.8698	2.4160		1.1018	1.5486	2.1522	2.5457	2.7741	2.8620	3.4996
H12	2.7597	3.7626	3.1438	2.5565	2.1660	2.4973	2.5307	3.0841	2.4314	2.7398	1.1018		2.1621	3.0554	2.8106	2.5918	3.2735	3.7784
C13	1.5394	2.1815	2.2042	2.1849	2.5792	2.8727	3.5320	2.8185	2.7765	3.7537	1.5486	2.1621		1.1038	1.5409	2.1901	2.2078	2.1784
H14	2.1602	2.5194	2.5097	3.0820	2.8104	3.2414	3.7935	2.6032	2.9137	3.9530	2.1522	3.0554	1.1038		2.1582	3.0819	2.4824	2.5389
C15	2.5175	2.7210	3.4923	2.8009	3.0266	2.7212	4.0489	3.3443	4.1887	4.9524	2.5457	2.8106	1.5409	2.1582		1.1018	1.0978	1.0996
H16	2.8351	3.1529	3.8562	2.6730	3.3174	2.8508	4.1767	3.9253	4.5162	5.1369	2.7741	2.5918	2.1901	3.0819	1.1018		1.7810	1.7764
H17	3.4896	3.7061	4.3627	3.8427	2.7503	2.2121	3.7859	2.9040	4.5636	5.1419	2.8620	3.2735	2.2078	2.4824	1.0978	1.7810		1.7725
H18	2.6864	2.4241	3.7012	3.0548	4.0612	3.7672	5.1115	4.2283	4.9543	5.8678	3.4996	3.7784	2.1784	2.5389	1.0996	1.7764	1.7725

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	112.345	C1	C13	H14	108.302
C1	C13	C15	109.396	H2	C1	H3	107.742
H2	C1	H4	107.770	H2	C1	C13	110.481
H3	C1	H4	107.669	H3	C1	C13	112.508
H4	C1	C13	110.495	C5	C11	S9	110.074
C5	C11	H12	109.137	C5	C11	C13	113.856
H6	C5	H7	107.154	H6	C5	H8	108.682
H6	C5	C11	111.067	H7	C5	H8	107.953
H7	C5	C11	111.248	H8	C5	C11	110.603
S9	C11	H12	107.078	S9	C11	C13	108.675
H10	S9	C11	96.528	C11	C13	H14	107.150
C11	C13	C15	111.443	H12	C11	C13	107.780
C13	C15	H16	110.802	C13	C15	H17	112.678
C13	C15	H18	110.168	H14	C13	C15	108.042
H16	C15	H17	108.107	H16	C15	H18	107.515
H17	C15	H18	107.372

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	H	0.147
3	H	0.176
4	H	0.147
5	C	-0.458
6	H	0.159
7	H	0.150
8	H	0.167
9	S	-0.104
10	H	0.087
11	C	-0.221
12	H	0.164
13	C	-0.082
14	H	0.146
15	C	-0.463
16	H	0.146
17	H	0.154
18	H	0.153

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

	x	y	z	Total
	-0.974	1.422	0.586	1.821
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.463	2.806	1.649
y	2.806	-47.701	0.717
z	1.649	0.717	-47.726

Traceless
	x	y	z
x	1.250	2.806	1.649
y	2.806	-0.607	0.717
z	1.649	0.717	-0.644

Polar
3z²-r²	-1.288
x²-y²	1.238
xy	2.806
xz	1.649
yz	0.717

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

	x	y	z
x	12.303	-0.264	0.057
y	-0.264	10.782	0.236
z	0.057	0.236	8.560

<r²> (average value of r²) Å²

<r²>	252.158
(<r²>)^1/2	15.879

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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