CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-595.933169
Energy at 298.15K	-595.945963
HF Energy	-595.933169
Nuclear repulsion energy	314.959623

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3020	30.77
2	A	3056	3016	35.00
3	A	3052	3012	29.73
4	A	3043	3004	31.37
5	A	3039	2999	63.75
6	A	3032	2992	1.31
7	A	2978	2939	30.64
8	A	2977	2938	44.89
9	A	2970	2932	11.18
10	A	2968	2929	18.25
11	A	2948	2909	3.49
12	A	2640	2605	6.96
13	A	1494	1474	2.75
14	A	1477	1458	3.53
15	A	1476	1457	19.93
16	A	1465	1446	2.34
17	A	1462	1443	3.48
18	A	1457	1438	1.23
19	A	1397	1379	4.67
20	A	1384	1366	8.64
21	A	1373	1355	2.70
22	A	1345	1327	0.50
23	A	1317	1299	0.73
24	A	1293	1277	3.33
25	A	1222	1206	24.97
26	A	1170	1154	2.04
27	A	1152	1137	8.26
28	A	1123	1108	0.47
29	A	1060	1047	2.43
30	A	1015	1001	9.15
31	A	969	956	2.01
32	A	950	938	0.32
33	A	916	904	0.58
34	A	899	888	1.69
35	A	882	870	1.81
36	A	768	758	2.54
37	A	667	658	3.34
38	A	470	464	0.39
39	A	404	399	0.50
40	A	365	360	0.15
41	A	360	355	0.13
42	A	327	323	1.08
43	A	250	247	1.17
44	A	236	233	1.76
45	A	223	220	0.08
46	A	195	192	1.46
47	A	179	177	10.10
48	A	55	54	0.91

Unscaled Zero Point Vibrational Energy (zpe) 34276.7 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 33831.1 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 B97D3/6-311+G(3df,2p)

A	B	C
0.12229	0.07051	0.04778

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.173	-1.655	0.114
H2	-2.075	-2.059	-0.357
H3	-0.335	-2.302	-0.157
H4	-1.305	-1.718	1.201
C5	0.547	1.875	-0.038
H6	-0.271	2.516	0.307
H7	1.469	2.252	0.413
H8	0.635	1.976	-1.124
S9	1.769	-0.623	-0.098
H10	2.696	0.214	0.400
C11	0.299	0.418	0.351
H12	0.176	0.343	1.439
C13	-0.950	-0.198	-0.316
H14	-0.781	-0.178	-1.403
C15	-2.207	0.630	-0.007
H16	-2.357	0.720	1.076
H17	-2.158	1.638	-0.428
H18	-3.091	0.140	-0.425

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0948	1.0931	1.0967	3.9298	4.2719	4.7260	4.2410	3.1250	4.3068	2.5541	2.7508	1.5353	2.1536	2.5109	2.8222	3.4793	2.6816
H2	1.0948		1.7684	1.7713	4.7383	4.9623	5.6335	4.9204	4.1114	5.3390	3.5037	3.7500	2.1747	2.5112	2.7148	3.1388	3.6979	2.4229
H3	1.0931	1.7684		1.7681	4.2708	4.8408	4.9311	4.4916	2.6923	3.9785	2.8390	3.1308	2.1973	2.5027	3.4817	3.8391	4.3495	3.6920
H4	1.0967	1.7713	1.7681		4.2283	4.4497	4.9073	4.7770	3.5124	4.5153	2.8041	2.5496	2.1772	3.0708	2.7910	2.6584	3.8270	3.0478
C5	3.9298	4.7383	4.2708	4.2283		1.0948	1.0940	1.0948	2.7815	2.7518	1.5281	2.1601	2.5722	2.8002	3.0217	3.3176	2.7432	4.0493
H6	4.2719	4.9623	4.8408	4.4497	1.0948		1.7640	1.7786	3.7653	3.7569	2.1746	2.4909	2.8667	3.2314	2.7204	2.8580	2.2076	3.7599
H7	4.7260	5.6335	4.9311	4.9073	1.0940	1.7640		1.7708	2.9346	2.3784	2.1758	2.5235	3.5195	3.7768	4.0397	4.1749	3.7744	5.0956
H8	4.2410	4.9204	4.4916	4.7770	1.0948	1.7786	1.7708		3.0148	3.1103	2.1714	3.0735	2.8090	2.5923	3.3366	3.9206	2.8988	4.2126
S9	3.1250	4.1114	2.6923	3.5124	2.7815	3.7653	2.9346	3.0148		1.3449	1.8557	2.4142	2.7598	2.8984	4.1689	4.4947	4.5430	4.9303
H10	4.3068	5.3390	3.9785	4.5153	2.7518	3.7569	2.3784	3.1103	1.3449		2.4060	2.7285	3.7384	3.9363	4.9372	5.1235	5.1263	5.8466
C11	2.5541	3.5037	2.8390	2.8041	1.5281	2.1746	2.1758	2.1714	1.8557	2.4060		1.0972	1.5446	2.1445	2.5403	2.7701	2.8521	3.4897
H12	2.7508	3.7500	3.1308	2.5496	2.1601	2.4909	2.5235	3.0735	2.4142	2.7285	1.0972		2.1545	3.0435	2.8024	2.5873	3.2579	3.7677
C13	1.5353	2.1747	2.1973	2.1772	2.5722	2.8667	3.5195	2.8090	2.7598	3.7384	1.5446	2.1545		1.0997	1.5369	2.1822	2.2010	2.1710
H14	2.1536	2.5112	2.5027	3.0708	2.8002	3.2314	3.7768	2.5923	2.8984	3.9363	2.1445	3.0435	1.0997		2.1524	3.0713	2.4785	2.5287
C15	2.5109	2.7148	3.4817	2.7910	3.0217	2.7204	4.0397	3.3366	4.1689	4.9372	2.5403	2.8024	1.5369	2.1524		1.0970	1.0928	1.0947
H16	2.8222	3.1388	3.8391	2.6584	3.3176	2.8580	4.1749	3.9206	4.4947	5.1235	2.7701	2.5873	2.1822	3.0713	1.0970		1.7729	1.7687
H17	3.4793	3.6979	4.3495	3.8270	2.7432	2.2076	3.7744	2.8988	4.5430	5.1263	2.8521	3.2579	2.2010	2.4785	1.0928	1.7729		1.7647
H18	2.6816	2.4229	3.6920	3.0478	4.0493	3.7599	5.0956	4.2126	4.9303	5.8466	3.4897	3.7677	2.1710	2.5287	1.0947	1.7687	1.7647

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	112.126	C1	C13	H14	108.294
C1	C13	C15	109.507	H2	C1	H3	107.788
H2	C1	H4	107.796	H2	C1	C13	110.514
H3	C1	H4	107.672	H3	C1	C13	112.443
H4	C1	C13	110.456	C5	C11	S9	110.139
C5	C11	H12	109.393	C5	C11	C13	113.973
H6	C5	H7	107.269	H6	C5	H8	108.688
H6	C5	C11	111.105	H7	C5	H8	107.929
H7	C5	C11	111.118	H8	C5	C11	110.602
S9	C11	H12	106.811	S9	C11	C13	108.389
H10	S9	C11	96.688	C11	C13	H14	107.077
C11	C13	C15	111.522	H12	C11	C13	107.869
C13	C15	H16	110.752	C13	C15	H17	112.690
C13	C15	H18	110.139	H14	C13	C15	108.158
H16	C15	H17	108.104	H16	C15	H18	107.539
H17	C15	H18	107.422

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.380
2	H	0.118
3	H	0.143
4	H	0.124
5	C	-0.368
6	H	0.133
7	H	0.117
8	H	0.131
9	S	-0.400
10	H	0.142
11	C	-0.064
12	H	0.130
13	C	0.082
14	H	0.110
15	C	-0.389
16	H	0.126
17	H	0.127
18	H	0.118

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

	x	y	z	Total
	-1.029	1.255	0.489	1.695
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.905	2.570	1.535
y	2.570	-48.598	0.822
z	1.535	0.822	-48.624

Traceless
	x	y	z
x	0.706	2.570	1.535
y	2.570	-0.333	0.822
z	1.535	0.822	-0.372

Polar
3z²-r²	-0.745
x²-y²	0.693
xy	2.570
xz	1.535
yz	0.822

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

	x	y	z
x	14.769	-0.344	-0.072
y	-0.344	13.425	-0.065
z	-0.072	-0.065	10.996

<r²> (average value of r²) Å²

<r²>	250.955
(<r²>)^1/2	15.842

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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