CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-595.903956
Energy at 298.15K	-595.916597
Nuclear repulsion energy	312.166844

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3032	3023	29.05
2	A	3030	3021	30.17
3	A	3024	3015	30.15
4	A	3013	3004	32.53
5	A	3011	3002	59.81
6	A	3004	2995	1.17
7	A	2963	2954	39.62
8	A	2961	2952	23.42
9	A	2955	2946	15.06
10	A	2952	2943	13.66
11	A	2927	2918	4.18
12	A	2587	2579	9.61
13	A	1485	1480	3.35
14	A	1472	1468	3.78
15	A	1468	1463	17.42
16	A	1459	1455	1.52
17	A	1457	1453	2.90
18	A	1453	1449	1.39
19	A	1392	1387	3.50
20	A	1380	1376	8.56
21	A	1369	1365	2.48
22	A	1337	1333	0.41
23	A	1310	1306	0.99
24	A	1291	1287	3.13
25	A	1211	1207	23.58
26	A	1156	1152	2.41
27	A	1142	1139	9.28
28	A	1103	1100	0.48
29	A	1046	1043	2.98
30	A	999	996	8.38
31	A	961	958	3.06
32	A	938	935	0.14
33	A	912	909	0.41
34	A	877	875	1.91
35	A	859	856	1.69
36	A	749	747	2.80
37	A	645	643	4.08
38	A	461	460	0.44
39	A	392	391	0.45
40	A	356	355	0.13
41	A	346	345	0.10
42	A	322	321	1.47
43	A	240	239	0.67
44	A	228	228	1.61
45	A	219	218	0.14
46	A	193	193	1.03
47	A	156	155	10.57
48	A	57	56	1.39

Unscaled Zero Point Vibrational Energy (zpe) 33948.9 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 33847.1 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 BLYP/cc-pVTZ

A	B	C
0.12051	0.06884	0.04676

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.185	-1.667	0.119
H2	-2.082	-2.075	-0.366
H3	-0.340	-2.313	-0.144
H4	-1.332	-1.737	1.206
C5	0.548	1.893	-0.037
H6	-0.273	2.537	0.302
H7	1.468	2.269	0.424
H8	0.648	2.000	-1.124
S9	1.795	-0.626	-0.103
H10	2.720	0.200	0.443
C11	0.296	0.428	0.352
H12	0.186	0.350	1.442
C13	-0.961	-0.201	-0.313
H14	-0.796	-0.184	-1.401
C15	-2.233	0.628	-0.011
H16	-2.406	0.706	1.072
H17	-2.183	1.642	-0.421
H18	-3.111	0.138	-0.450

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0971	1.0950	1.0990	3.9627	4.3065	4.7574	4.2839	3.1646	4.3410	2.5765	2.7753	1.5453	2.1594	2.5263	2.8343	3.4981	2.7006
H2	1.0971		1.7713	1.7734	4.7711	4.9988	5.6653	4.9625	4.1467	5.3744	3.5257	3.7801	2.1841	2.5100	2.7298	3.1474	3.7182	2.4424
H3	1.0950	1.7713		1.7709	4.2995	4.8709	4.9586	4.5311	2.7213	4.0030	2.8567	3.1435	2.2078	2.5140	3.4993	3.8547	4.3713	3.7119
H4	1.0990	1.7734	1.7709		4.2720	4.4951	4.9497	4.8277	3.5669	4.5554	2.8397	2.5914	2.1914	3.0814	2.8075	2.6721	3.8450	3.0697
C5	3.9627	4.7711	4.2995	4.2720		1.0974	1.0962	1.0970	2.8116	2.7954	1.5365	2.1673	2.5953	2.8252	3.0553	3.3705	2.7692	4.0788
H6	4.3065	4.9988	4.8709	4.4951	1.0974		1.7661	1.7811	3.8012	3.8004	2.1856	2.5089	2.8893	3.2530	2.7544	2.9143	2.2301	3.7915
H7	4.7574	5.6653	4.9586	4.9497	1.0962	1.7661		1.7726	2.9611	2.4186	2.1842	2.5224	3.5420	3.8052	4.0724	4.2273	3.8001	5.1261
H8	4.2839	4.9625	4.5311	4.8277	1.0970	1.7811	1.7726		3.0416	3.1599	2.1846	3.0850	2.8441	2.6326	3.3798	3.9775	2.9392	4.2487
S9	3.1646	4.1467	2.7213	3.5669	2.8116	3.8012	2.9611	3.0416		1.3550	1.8880	2.4344	2.7967	2.9320	4.2197	4.5609	4.5901	4.9775
H10	4.3410	5.3744	4.0030	4.5554	2.7954	3.8004	2.4186	3.1599	1.3550		2.4365	2.7278	3.7793	3.9891	4.9923	5.1892	5.1833	5.8996
C11	2.5765	3.5257	2.8567	2.8397	1.5365	2.1856	2.1842	2.1846	1.8880	2.4365		1.0980	1.5548	2.1545	2.5628	2.8099	2.8665	3.5122
H12	2.7753	3.7801	3.1435	2.5914	2.1673	2.5089	2.5224	3.0850	2.4344	2.7278	1.0980		2.1675	3.0553	2.8357	2.6425	3.2791	3.8075
C13	1.5453	2.1841	2.2078	2.1914	2.5953	2.8893	3.5420	2.8441	2.7967	3.7793	1.5548	2.1675		1.1013	1.5475	2.1969	2.2133	2.1808
H14	2.1594	2.5100	2.5140	3.0814	2.8252	3.2530	3.8052	2.6326	2.9320	3.9891	2.1545	3.0553	1.1013		2.1580	3.0823	2.4935	2.5235
C15	2.5263	2.7298	3.4993	2.8075	3.0553	2.7544	4.0724	3.3798	4.2197	4.9923	2.5628	2.8357	1.5475	2.1580		1.0992	1.0950	1.0969
H16	2.8343	3.1474	3.8547	2.6721	3.3705	2.9143	4.2273	3.9775	4.5609	5.1892	2.8099	2.6425	2.1969	3.0823	1.0992		1.7756	1.7710
H17	3.4981	3.7182	4.3713	3.8450	2.7692	2.2301	3.8001	2.9392	4.5901	5.1833	2.8665	3.2791	2.2133	2.4935	1.0950	1.7756		1.7669
H18	2.7006	2.4424	3.7119	3.0697	4.0788	3.7915	5.1261	4.2487	4.9775	5.8996	3.5122	3.8075	2.1808	2.5235	1.0969	1.7710	1.7669

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	112.430	C1	C13	H14	108.181
C1	C13	C15	109.537	H2	C1	H3	107.804
H2	C1	H4	107.705	H2	C1	C13	110.345
H3	C1	H4	107.635	H3	C1	C13	112.363
H4	C1	C13	110.811	C5	C11	S9	109.949
C5	C11	H12	109.577	C5	C11	C13	114.184
H6	C5	H7	107.244	H6	C5	H8	108.515
H6	C5	C11	111.057	H7	C5	H8	107.850
H7	C5	C11	111.018	H8	C5	C11	111.008
S9	C11	H12	106.192	S9	C11	C13	108.262
H10	S9	C11	96.014	C11	C13	H14	107.184
C11	C13	C15	111.402	H12	C11	C13	108.356
C13	C15	H16	111.074	C13	C15	H17	112.645
C13	C15	H18	109.944	H14	C13	C15	107.928
H16	C15	H17	108.048	H16	C15	H18	107.493
H17	C15	H18	107.436

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.274
2	H	0.081
3	H	0.098
4	H	0.076
5	C	-0.272
6	H	0.086
7	H	0.086
8	H	0.092
9	S	-0.176
10	H	0.071
11	C	-0.016
12	H	0.090
13	C	0.014
14	H	0.075
15	C	-0.284
16	H	0.077
17	H	0.088
18	H	0.087

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

	x	y	z	Total
	-0.953	1.218	0.507	1.627
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.210	2.425	1.603
y	2.425	-49.092	0.799
z	1.603	0.799	-48.930

Traceless
	x	y	z
x	0.801	2.425	1.603
y	2.425	-0.521	0.799
z	1.603	0.799	-0.279

Polar
3z²-r²	-0.559
x²-y²	0.881
xy	2.425
xz	1.603
yz	0.799

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	255.709
(<r²>)^1/2	15.991

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

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