CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-592.927887
Energy at 298.15K	-592.940858
Nuclear repulsion energy	311.658467

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3025	20.30
2	A	3134	3024	22.73
3	A	3131	3021	31.14
4	A	3115	3006	51.44
5	A	3113	3004	21.32
6	A	3105	2996	0.55
7	A	3095	2986	6.67
8	A	3057	2949	14.98
9	A	3056	2948	15.13
10	A	3049	2942	11.31
11	A	3047	2940	10.42
12	A	2464	2377	43.96
13	A	1585	1529	4.52
14	A	1572	1517	10.22
15	A	1567	1512	21.64
16	A	1558	1503	2.58
17	A	1557	1502	3.79
18	A	1551	1497	2.12
19	A	1474	1423	4.27
20	A	1466	1415	21.40
21	A	1453	1402	7.18
22	A	1404	1355	0.28
23	A	1373	1325	0.65
24	A	1358	1310	1.14
25	A	1268	1224	28.97
26	A	1219	1176	4.36
27	A	1203	1161	17.67
28	A	1151	1110	1.66
29	A	1096	1058	5.39
30	A	1057	1020	10.92
31	A	1013	978	5.75
32	A	988	953	0.15
33	A	969	935	1.21
34	A	917	884	4.10
35	A	873	843	4.35
36	A	780	753	6.05
37	A	660	637	6.16
38	A	478	462	0.67
39	A	412	397	0.59
40	A	369	356	0.28
41	A	364	351	0.45
42	A	331	320	2.48
43	A	259	250	2.52
44	A	246	237	1.00
45	A	238	230	0.13
46	A	211	203	3.99
47	A	170	164	21.02
48	A	65	63	2.56

Unscaled Zero Point Vibrational Energy (zpe) 35376.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34135.1 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 B3LYP/3-21G

A	B	C
0.12097	0.06834	0.04669

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.150	-1.678	0.112
H2	-2.024	-2.108	-0.389
H3	-0.275	-2.287	-0.131
H4	-1.314	-1.728	1.196
C5	0.504	1.899	-0.050
H6	-0.335	2.532	0.258
H7	1.410	2.296	0.421
H8	0.621	1.965	-1.136
S9	1.819	-0.603	-0.102
H10	2.729	0.228	0.509
C11	0.261	0.442	0.367
H12	0.147	0.357	1.452
C13	-0.959	-0.208	-0.326
H14	-0.784	-0.175	-1.409
C15	-2.249	0.587	-0.001
H16	-2.406	0.625	1.084
H17	-2.210	1.609	-0.387
H18	-3.113	0.086	-0.453

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0956	1.0933	1.0970	3.9442	4.2905	4.7370	4.2390	3.1650	4.3404	2.5595	2.7610	1.5463	2.1696	2.5202	2.7978	3.4903	2.6994
H2	1.0956		1.7775	1.7774	4.7498	4.9797	5.6427	4.9140	4.1376	5.3721	3.5066	3.7662	2.1795	2.5127	2.7317	3.1279	3.7218	2.4504
H3	1.0933	1.7775		1.7754	4.2583	4.8347	4.9135	4.4601	2.6873	3.9697	2.8252	3.1109	2.1977	2.5205	3.4888	3.8076	4.3580	3.7136
H4	1.0970	1.7774	1.7754		4.2438	4.4701	4.9203	4.7772	3.5730	4.5438	2.8065	2.5596	2.1800	3.0785	2.7686	2.5966	3.8009	3.0407
C5	3.9442	4.7498	4.2583	4.2438		1.0956	1.0952	1.0946	2.8266	2.8384	1.5346	2.1813	2.5794	2.7947	3.0499	3.3726	2.7504	4.0654
H6	4.2905	4.9797	4.8347	4.4701	1.0956		1.7686	1.7836	3.8206	3.8424	2.1759	2.5268	2.8694	3.2110	2.7407	2.9331	2.1870	3.7681
H7	4.7370	5.6427	4.9135	4.9203	1.0952	1.7686		1.7763	2.9735	2.4546	2.1814	2.5324	3.5264	3.7776	4.0601	4.2178	3.7721	5.1085
H8	4.2390	4.9140	4.4601	4.7772	1.0946	1.7836	1.7763		3.0163	3.1887	2.1701	3.0834	2.8062	2.5753	3.3802	3.9859	2.9504	4.2355
S9	3.1650	4.1376	2.6873	3.5730	2.8266	3.8206	2.9735	3.0163		1.3754	1.9336	2.4762	2.8151	2.9446	4.2395	4.5568	4.6055	4.9922
H10	4.3404	5.3721	3.9697	4.5438	2.8384	3.8424	2.4546	3.1887	1.3754		2.4817	2.7519	3.8068	4.0236	5.0172	5.1827	5.2069	5.9225
C11	2.5595	3.5066	2.8252	2.8065	1.5346	2.1759	2.1814	2.1701	1.9336	2.4817		1.0941	1.5462	2.1518	2.5410	2.7677	2.8354	3.4902
H12	2.7610	3.7662	3.1109	2.5596	2.1813	2.5268	2.5324	3.0834	2.4762	2.7519	1.0941		2.1690	3.0562	2.8120	2.5936	3.2418	3.7856
C13	1.5463	2.1795	2.1977	2.1800	2.5794	2.8694	3.5264	2.8062	2.8151	3.8068	1.5462	2.1690		1.0980	1.5491	2.1848	2.2068	2.1773
H14	2.1696	2.5127	2.5205	3.0785	2.7947	3.2110	3.7776	2.5753	2.9446	4.0236	2.1518	3.0562	1.0980		2.1697	3.0799	2.5023	2.5307
C15	2.5202	2.7317	3.4888	2.7686	3.0499	2.7407	4.0601	3.3802	4.2395	5.0172	2.5410	2.8120	1.5491	2.1697		1.0971	1.0937	1.0957
H16	2.7978	3.1279	3.8076	2.5966	3.3726	2.9331	4.2178	3.9859	4.5568	5.1827	2.7677	2.5936	2.1848	3.0799	1.0971		1.7808	1.7751
H17	3.4903	3.7218	4.3580	3.8009	2.7504	2.1870	3.7721	2.9504	4.6055	5.2069	2.8354	3.2418	2.2068	2.5023	1.0937	1.7808		1.7714
H18	2.6994	2.4504	3.7136	3.0407	4.0654	3.7681	5.1085	4.2355	4.9922	5.9225	3.4902	3.7856	2.1773	2.5307	1.0957	1.7751	1.7714

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	111.711	C1	C13	H14	109.086
C1	C13	C15	109.008	H2	C1	H3	108.597
H2	C1	H4	108.318	H2	C1	C13	109.995
H3	C1	H4	108.311	H3	C1	C13	111.583
H4	C1	C13	109.957	C5	C11	S9	108.629
C5	C11	H12	111.041	C5	C11	C13	113.697
H6	C5	H7	107.661	H6	C5	H8	109.044
H6	C5	C11	110.533	H7	C5	H8	108.414
H7	C5	C11	110.989	H8	C5	C11	110.126
S9	C11	H12	106.414	S9	C11	C13	107.470
H10	S9	C11	95.698	C11	C13	H14	107.721
C11	C13	C15	110.352	H12	C11	C13	109.270
C13	C15	H16	110.140	C13	C15	H17	112.086
C13	C15	H18	109.634	H14	C13	C15	108.909
H16	C15	H17	108.758	H16	C15	H18	108.104
H17	C15	H18	108.013

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.536	-0.553
2	H	0.186	0.146
3	H	0.219	0.170
4	H	0.185	0.131
5	C	-0.540	-0.307
6	H	0.201	0.106
7	H	0.192	0.107
8	H	0.210	0.099
9	S	-0.005	-0.414
10	H	0.063	0.228
11	C	-0.411	-0.131
12	H	0.225	0.141
13	C	-0.234	0.339
14	H	0.206	0.051
15	C	-0.531	-0.519
16	H	0.186	0.143
17	H	0.192	0.130
18	H	0.194	0.133

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

	x	y	z	Total
	-1.146	1.640	0.771	2.144
CHELPG
AIM
ESP	-1.177	1.672	0.816	2.201

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.300	3.089	2.062
y	3.089	-48.327	0.569
z	2.062	0.569	-48.185

Traceless
	x	y	z
x	0.956	3.089	2.062
y	3.089	-0.584	0.569
z	2.062	0.569	-0.372

Polar
3z²-r²	-0.743
x²-y²	1.027
xy	3.089
xz	2.062
yz	0.569

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

	x	y	z
x	11.753	-0.287	0.167
y	-0.287	9.841	0.449
z	0.167	0.449	7.721

<r²> (average value of r²) Å²

<r²>	255.411
(<r²>)^1/2	15.982

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

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