CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.936557
Energy at 298.15K	-595.949459
Nuclear repulsion energy	316.404623

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3012	22.44
2	A	3152	3009	26.14
3	A	3149	3007	18.76
4	A	3140	2998	24.42
5	A	3136	2994	44.42
6	A	3131	2989	0.94
7	A	3068	2929	26.79
8	A	3062	2923	17.13
9	A	3058	2919	18.71
10	A	3055	2916	15.58
11	A	3041	2903	3.20
12	A	2727	2603	6.57
13	A	1520	1451	2.99
14	A	1506	1438	2.68
15	A	1500	1432	20.44
16	A	1492	1424	1.84
17	A	1488	1421	4.48
18	A	1484	1416	0.58
19	A	1423	1358	5.53
20	A	1411	1347	9.03
21	A	1402	1338	3.18
22	A	1385	1322	1.12
23	A	1350	1289	0.47
24	A	1321	1262	3.42
25	A	1252	1195	25.74
26	A	1207	1152	2.46
27	A	1182	1129	8.10
28	A	1164	1111	0.88
29	A	1096	1046	1.00
30	A	1046	999	10.44
31	A	987	942	2.93
32	A	974	929	0.63
33	A	938	896	1.95
34	A	929	887	0.95
35	A	903	862	3.28
36	A	802	766	2.74
37	A	702	670	2.02
38	A	476	455	0.39
39	A	404	386	0.47
40	A	373	356	0.15
41	A	363	347	0.25
42	A	331	316	1.14
43	A	252	240	0.99
44	A	238	227	3.00
45	A	226	216	0.14
46	A	198	189	2.36
47	A	174	166	12.40
48	A	59	57	1.75

Unscaled Zero Point Vibrational Energy (zpe) 35214.8 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33619.5 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.12329	0.07129	0.04830

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.176	-1.643	0.122
H2	-2.071	-2.046	-0.360
H3	-0.338	-2.295	-0.132
H4	-1.326	-1.703	1.205
C5	0.554	1.864	-0.031
H6	-0.261	2.507	0.313
H7	1.475	2.238	0.423
H8	0.647	1.969	-1.115
S9	1.753	-0.623	-0.104
H10	2.688	0.184	0.420
C11	0.304	0.412	0.352
H12	0.183	0.335	1.438
C13	-0.943	-0.196	-0.313
H14	-0.772	-0.184	-1.397
C15	-2.191	0.637	-0.016
H16	-2.353	0.733	1.063
H17	-2.137	1.641	-0.440
H18	-3.075	0.151	-0.438

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0932	1.0918	1.0951	3.9142	4.2542	4.7102	4.2317	3.1106	4.2850	2.5437	2.7379	1.5286	2.1453	2.4996	2.8132	3.4676	2.6718
H2	1.0932		1.7654	1.7670	4.7216	4.9460	5.6164	4.9077	4.0886	5.3132	3.4921	3.7402	2.1673	2.4968	2.7080	3.1351	3.6889	2.4175
H3	1.0918	1.7654		1.7648	4.2552	4.8231	4.9137	4.4858	2.6778	3.9507	2.8243	3.1073	2.1916	2.4994	3.4705	3.8279	4.3384	3.6837
H4	1.0951	1.7670	1.7648		4.2179	4.4334	4.8984	4.7714	3.5166	4.5048	2.8039	2.5472	2.1727	3.0640	2.7776	2.6469	3.8140	3.0324
C5	3.9142	4.7216	4.2552	4.2179		1.0933	1.0926	1.0933	2.7627	2.7529	1.5225	2.1530	2.5626	2.7959	3.0073	3.3055	2.7306	4.0338
H6	4.2542	4.9460	4.8231	4.4334	1.0933		1.7601	1.7761	3.7456	3.7549	2.1699	2.4860	2.8573	3.2287	2.7078	2.8435	2.1990	3.7462
H7	4.7102	5.6164	4.9137	4.8984	1.0926	1.7601		1.7669	2.9226	2.3849	2.1701	2.5143	3.5091	3.7713	4.0248	4.1627	3.7610	5.0794
H8	4.2317	4.9077	4.4858	4.7714	1.0933	1.7761	1.7669		2.9944	3.1152	2.1669	3.0671	2.8042	2.5938	3.3230	3.9083	2.8834	4.1979
S9	3.1106	4.0886	2.6778	3.5166	2.7627	3.7456	2.9226	2.9944		1.3416	1.8386	2.4006	2.7380	2.8706	4.1421	4.4790	4.5135	4.9017
H10	4.2850	5.3132	3.9507	4.5048	2.7529	3.7549	2.3849	3.1152	1.3416		2.3952	2.7077	3.7234	3.9247	4.9194	5.1107	5.1122	5.8265
C11	2.5437	3.4921	2.8243	2.8039	1.5225	2.1699	2.1701	2.1669	1.8386	2.3952		1.0957	1.5389	2.1383	2.5327	2.7690	2.8453	3.4804
H12	2.7379	3.7402	3.1073	2.5472	2.1530	2.4860	2.5143	3.0671	2.4006	2.7077	1.0957		2.1488	3.0367	2.8012	2.5943	3.2585	3.7647
C13	1.5286	2.1673	2.1916	2.1727	2.5626	2.8573	3.5091	2.8042	2.7380	3.7234	1.5389	2.1488		1.0981	1.5299	2.1777	2.1947	2.1640
H14	2.1453	2.4968	2.4994	3.0640	2.7959	3.2287	3.7713	2.5938	2.8706	3.9247	2.1383	3.0367	1.0981		2.1439	3.0646	2.4714	2.5178
C15	2.4996	2.7080	3.4705	2.7776	3.0073	2.7078	4.0248	3.3230	4.1421	4.9194	2.5327	2.8012	1.5299	2.1439		1.0954	1.0915	1.0931
H16	2.8132	3.1351	3.8279	2.6469	3.3055	2.8435	4.1627	3.9083	4.4790	5.1107	2.7690	2.5943	2.1777	3.0646	1.0954		1.7698	1.7643
H17	3.4676	3.6889	4.3384	3.8140	2.7306	2.1990	3.7610	2.8834	4.5135	5.1122	2.8453	3.2585	2.1947	2.4714	1.0915	1.7698		1.7609
H18	2.6718	2.4175	3.6837	3.0324	4.0338	3.7462	5.0794	4.1979	4.9017	5.8265	3.4804	3.7647	2.1640	2.5178	1.0931	1.7643	1.7609

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	112.044	C1	C13	H14	108.398
C1	C13	C15	109.622	H2	C1	H3	107.789
H2	C1	H4	107.694	H2	C1	C13	110.409
H3	C1	H4	107.606	H3	C1	C13	112.441
H4	C1	C13	110.720	C5	C11	S9	110.211
C5	C11	H12	109.559	C5	C11	C13	113.665
H6	C5	H7	107.257	H6	C5	H8	108.642
H6	C5	C11	111.044	H7	C5	H8	107.862
H7	C5	C11	111.098	H8	C5	C11	110.801
S9	C11	H12	107.061	S9	C11	C13	107.993
H10	S9	C11	96.480	C11	C13	H14	107.185
C11	C13	C15	111.241	H12	C11	C13	108.117
C13	C15	H16	111.019	C13	C15	H17	112.626
C13	C15	H18	110.061	H14	C13	C15	108.209
H16	C15	H17	108.057	H16	C15	H18	107.452
H17	C15	H18	107.421

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	H	0.140
3	H	0.169
4	H	0.141
5	C	-0.464
6	H	0.148
7	H	0.143
8	H	0.158
9	S	-0.295
10	H	0.166
11	C	-0.043
12	H	0.139
13	C	-0.030
14	H	0.126
15	C	-0.465
16	H	0.141
17	H	0.145
18	H	0.145

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

	x	y	z	Total
	-0.982	1.357	0.579	1.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.256	2.725	1.675
y	2.725	-47.499	0.762
z	1.675	0.762	-47.333

Traceless
	x	y	z
x	1.160	2.725	1.675
y	2.725	-0.704	0.762
z	1.675	0.762	-0.456

Polar
3z²-r²	-0.911
x²-y²	1.243
xy	2.725
xz	1.675
yz	0.762

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

	x	y	z
x	12.396	-0.251	0.025
y	-0.251	11.019	0.133
z	0.025	0.133	8.914

<r²> (average value of r²) Å²

<r²>	248.001
(<r²>)^1/2	15.748

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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