CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-45.636514
Energy at 298.15K	-45.649247
Nuclear repulsion energy	144.089001

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	3005	33.49
2	A	3098	3003	50.50
3	A	3094	3000	47.47
4	A	3083	2988	46.38
5	A	3079	2985	88.71
6	A	3069	2975	0.84
7	A	3027	2935	38.23
8	A	3020	2927	28.37
9	A	3013	2921	30.37
10	A	3008	2916	19.84
11	A	2999	2907	4.31
12	A	2630	2550	18.34
13	A	1531	1484	2.86
14	A	1515	1469	8.53
15	A	1512	1466	17.01
16	A	1501	1455	2.54
17	A	1499	1454	1.67
18	A	1494	1448	1.89
19	A	1430	1386	5.05
20	A	1419	1375	7.85
21	A	1409	1366	2.68
22	A	1383	1341	0.55
23	A	1345	1304	0.50
24	A	1317	1276	3.87
25	A	1245	1207	33.42
26	A	1189	1153	2.90
27	A	1169	1134	8.85
28	A	1138	1103	0.61
29	A	1074	1041	2.57
30	A	1027	996	9.21
31	A	978	948	1.95
32	A	957	927	0.13
33	A	926	898	0.49
34	A	908	880	1.96
35	A	887	860	2.93
36	A	778	754	2.80
37	A	676	655	3.86
38	A	467	452	0.50
39	A	394	382	0.59
40	A	366	354	0.21
41	A	358	347	0.26
42	A	326	316	1.47
43	A	245	237	0.67
44	A	227	220	2.62
45	A	220	213	0.40
46	A	189	183	1.38
47	A	163	158	13.13
48	A	56	54	1.77

Unscaled Zero Point Vibrational Energy (zpe) 34767.7 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 33703.8 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/CEP-121G*

A	B	C
0.12030	0.06896	0.04683

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.428	-1.394	0.099
H2	-2.415	-1.480	-0.374
H3	-0.845	-2.279	-0.181
H4	-1.576	-1.424	1.188
C5	1.362	1.423	-0.041
H6	0.799	2.286	0.337
H7	2.366	1.473	0.399
H8	1.466	1.523	-1.129
S9	1.730	-1.356	-0.192
H10	2.885	-0.885	0.348
C11	0.662	0.099	0.327
H12	0.546	0.037	1.418
C13	-0.741	-0.073	-0.328
H14	-0.596	-0.093	-1.419
C15	-1.669	1.122	0.011
H16	-1.771	1.251	1.098
H17	-1.310	2.068	-0.410
H18	-2.674	0.944	-0.395

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0979	1.0957	1.0997	3.9677	4.3080	4.7652	4.2886	3.1717	4.3503	2.5786	2.7722	1.5489	2.1652	2.5293	2.8481	3.5012	2.6945
H2	1.0979		1.7717	1.7741	4.7762	5.0023	5.6730	4.9656	4.1513	5.3824	3.5291	3.7792	2.1878	2.5153	2.7347	3.1690	3.7170	2.4381
H3	1.0957	1.7717		1.7717	4.3126	4.8796	4.9728	4.5492	2.7361	4.0175	2.8608	3.1394	2.2133	2.5241	3.5046	3.8666	4.3775	3.7112
H4	1.0997	1.7741	1.7717		4.2717	4.4862	4.9551	4.8274	3.5830	4.5713	2.8405	2.5863	2.1951	3.0867	2.8065	2.6831	3.8492	3.0521
C5	3.9677	4.7762	4.3126	4.2717		1.0976	1.0971	1.0974	2.8071	2.7924	1.5424	2.1714	2.5970	2.8347	3.0468	3.3380	2.7732	4.0796
H6	4.3080	5.0023	4.8796	4.4862	1.0976		1.7664	1.7821	3.7959	3.7957	2.1913	2.5080	2.8944	3.2699	2.7481	2.8729	2.2473	3.7940
H7	4.7652	5.6730	4.9728	4.9551	1.0971	1.7664		1.7737	2.9592	2.4153	2.1904	2.5323	3.5458	3.8125	4.0690	4.2011	3.8102	5.1291
H8	4.2886	4.9656	4.5492	4.8274	1.0974	1.7821	1.7737		3.0386	3.1607	2.1891	3.0885	2.8392	2.6363	3.3601	3.9384	2.9188	4.2441
S9	3.1717	4.1513	2.7361	3.5830	2.8071	3.7959	2.9592	3.0386		1.3590	1.8778	2.4357	2.7877	2.9172	4.2114	4.5511	4.5835	4.9720
H10	4.3503	5.3824	4.0175	4.5713	2.7924	3.7957	2.4153	3.1607	1.3590		2.4314	2.7325	3.7770	3.9833	4.9884	5.1769	5.1855	5.8987
C11	2.5786	3.5291	2.8608	2.8405	1.5424	2.1913	2.1904	2.1891	1.8778	2.4314		1.0991	1.5576	2.1605	2.5652	2.7998	2.8820	3.5156
H12	2.7722	3.7792	3.1394	2.5863	2.1714	2.5080	2.5323	3.0885	2.4357	2.7325	1.0991		2.1714	3.0612	2.8398	2.6348	3.3028	3.8044
C13	1.5489	2.1878	2.2133	2.1951	2.5970	2.8944	3.5458	2.8392	2.7877	3.7770	1.5576	2.1714		1.1017	1.5503	2.2011	2.2165	2.1845
H14	2.1652	2.5153	2.5241	3.0867	2.8347	3.2699	3.8125	2.6363	2.9172	3.9833	2.1605	3.0612	1.1017		2.1622	3.0864	2.4901	2.5383
C15	2.5293	2.7347	3.5046	2.8065	3.0468	2.7481	4.0690	3.3601	4.2114	4.9884	2.5652	2.8398	1.5503	2.1622		1.0999	1.0958	1.0977
H16	2.8481	3.1690	3.8666	2.6831	3.3380	2.8729	4.2011	3.9384	4.5511	5.1769	2.7998	2.6348	2.2011	3.0864	1.0999		1.7763	1.7716
H17	3.5012	3.7170	4.3775	3.8492	2.7732	2.2473	3.8102	2.9188	4.5835	5.1855	2.8820	3.3028	2.2165	2.4901	1.0958	1.7763		1.7676
H18	2.6945	2.4381	3.7112	3.0521	4.0796	3.7940	5.1291	4.2441	4.9720	5.8987	3.5156	3.8044	2.1845	2.5383	1.0977	1.7716	1.7676

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	112.210	C1	C13	H14	108.368
C1	C13	C15	109.390	H2	C1	H3	107.737
H2	C1	H4	107.661	H2	C1	C13	110.332
H3	C1	H4	107.614	H3	C1	C13	112.503
H4	C1	C13	110.806	C5	C11	S9	109.936
C5	C11	H12	109.440	C5	C11	C13	113.810
H6	C5	H7	107.197	H6	C5	H8	108.570
H6	C5	C11	111.090	H7	C5	H8	107.860
H7	C5	C11	111.048	H8	C5	C11	110.929
S9	C11	H12	106.883	S9	C11	C13	108.120
H10	S9	C11	96.058	C11	C13	H14	107.431
C11	C13	C15	111.254	H12	C11	C13	108.409
C13	C15	H16	111.167	C13	C15	H17	112.649
C13	C15	H18	109.992	H14	C13	C15	108.041
H16	C15	H17	107.993	H16	C15	H18	107.446
H17	C15	H18	107.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.558
2	H	0.164
3	H	0.183
4	H	0.154
5	C	-0.566
6	H	0.170
7	H	0.166
8	H	0.177
9	S	-0.149
10	H	0.095
11	C	-0.105
12	H	0.171
13	C	0.033
14	H	0.157
15	C	-0.596
16	H	0.156
17	H	0.177
18	H	0.170

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

	x	y	z	Total
	-0.438	1.532	0.621	1.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.434	2.044	2.139
y	2.044	-50.128	0.017
z	2.139	0.017	-47.885

Traceless
	x	y	z
x	3.573	2.044	2.139
y	2.044	-3.468	0.017
z	2.139	0.017	-0.104

Polar
3z²-r²	-0.209
x²-y²	4.694
xy	2.044
xz	2.139
yz	0.017

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

	x	y	z
x	13.175	-0.719	0.013
y	-0.719	12.436	0.258
z	0.013	0.258	9.712

<r²> (average value of r²) Å²

<r²>	185.473
(<r²>)^1/2	13.619

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

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

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