CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-595.862567
Energy at 298.15K	-595.875438
Nuclear repulsion energy	314.715309

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3030	21.53
2	A	3139	3029	22.70
3	A	3134	3025	19.65
4	A	3126	3016	25.46
5	A	3120	3011	48.28
6	A	3115	3006	0.92
7	A	3048	2941	31.46
8	A	3044	2937	21.06
9	A	3040	2933	21.54
10	A	3036	2930	18.04
11	A	3018	2912	5.98
12	A	2695	2601	8.96
13	A	1485	1433	4.06
14	A	1476	1424	2.59
15	A	1467	1416	20.91
16	A	1460	1409	2.36
17	A	1456	1405	4.66
18	A	1453	1403	0.57
19	A	1399	1350	5.18
20	A	1390	1341	7.17
21	A	1383	1335	3.24
22	A	1369	1321	1.06
23	A	1335	1288	0.57
24	A	1304	1258	3.39
25	A	1230	1187	23.68
26	A	1195	1153	2.51
27	A	1167	1126	7.05
28	A	1153	1113	2.36
29	A	1088	1050	1.37
30	A	1033	997	11.62
31	A	978	944	3.26
32	A	963	929	0.84
33	A	931	899	2.08
34	A	921	889	1.03
35	A	890	859	2.75
36	A	794	766	3.18
37	A	688	664	2.41
38	A	476	459	0.48
39	A	401	387	0.38
40	A	371	358	0.08
41	A	355	342	0.18
42	A	331	320	1.57
43	A	253	244	0.91
44	A	240	232	3.22
45	A	229	221	0.31
46	A	203	196	2.35
47	A	172	166	11.86
48	A	55	53	1.75

Unscaled Zero Point Vibrational Energy (zpe) 34873.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33653.0 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 B3PW91/cc-pVDZ

A	B	C
0.12238	0.07034	0.04782

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.180	-1.650	0.136
H2	-2.068	-2.070	-0.362
H3	-0.325	-2.302	-0.095
H4	-1.353	-1.702	1.225
C5	0.542	1.873	-0.021
H6	-0.279	2.516	0.332
H7	1.469	2.251	0.436
H8	0.635	1.989	-1.113
S9	1.771	-0.616	-0.119
H10	2.693	0.148	0.517
C11	0.301	0.415	0.353
H12	0.189	0.328	1.448
C13	-0.948	-0.204	-0.309
H14	-0.771	-0.201	-1.401
C15	-2.202	0.631	-0.029
H16	-2.377	0.736	1.055
H17	-2.146	1.640	-0.463
H18	-3.088	0.139	-0.460

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1013	1.0996	1.1034	3.9249	4.2670	4.7254	4.2544	3.1377	4.2870	2.5508	2.7403	1.5309	2.1520	2.5049	2.8227	3.4809	2.6822
H2	1.1013		1.7786	1.7794	4.7407	4.9709	5.6408	4.9337	4.1123	5.3250	3.5069	3.7579	2.1768	2.5004	2.7244	3.1581	3.7118	2.4344
H3	1.0996	1.7786		1.7766	4.2644	4.8368	4.9223	4.5133	2.6898	3.9348	2.8236	3.0918	2.1986	2.5136	3.4823	3.8414	4.3575	3.7043
H4	1.1034	1.7794	1.7766		4.2342	4.4436	4.9210	4.8004	3.5699	4.5046	2.8249	2.5593	2.1821	3.0805	2.7820	2.6498	3.8276	3.0396
C5	3.9249	4.7407	4.2644	4.2342		1.1015	1.1007	1.1016	2.7780	2.8087	1.5245	2.1613	2.5722	2.8164	3.0120	3.3128	2.7342	4.0469
H6	4.2670	4.9709	4.8368	4.4436	1.1015		1.7716	1.7888	3.7711	3.8045	2.1799	2.5008	2.8732	3.2603	2.7165	2.8449	2.2097	3.7637
H7	4.7254	5.6408	4.9223	4.9210	1.1007	1.7716		1.7789	2.9364	2.4343	2.1777	2.5221	3.5247	3.7960	4.0394	4.1801	3.7750	5.1021
H8	4.2544	4.9337	4.5133	4.8004	1.1016	1.7888	1.7789		3.0117	3.2065	2.1767	3.0850	2.8215	2.6188	3.3261	3.9168	2.8767	4.2080
S9	3.1377	4.1123	2.6898	3.5699	2.7780	3.7711	2.9364	3.0117		1.3557	1.8567	2.4187	2.7566	2.8777	4.1652	4.5181	4.5337	4.9292
H10	4.2870	5.3250	3.9348	4.5046	2.8087	3.8045	2.4343	3.2065	1.3557		2.4119	2.6770	3.7494	3.9750	4.9484	5.1317	5.1573	5.8624
C11	2.5508	3.5069	2.8236	2.8249	1.5245	2.1799	2.1777	2.1767	1.8567	2.4119		1.1045	1.5429	2.1464	2.5411	2.7872	2.8556	3.4960
H12	2.7403	3.7579	3.0918	2.5593	2.1613	2.5008	2.5221	3.0850	2.4187	2.6770	1.1045		2.1592	3.0533	2.8270	2.6279	3.2904	3.7967
C13	1.5309	2.1768	2.1986	2.1821	2.5722	2.8732	3.5247	2.8215	2.7566	3.7494	1.5429	2.1592		1.1069	1.5322	2.1875	2.2045	2.1726
H14	2.1520	2.5004	2.5136	3.0805	2.8164	3.2603	3.7960	2.6188	2.8777	3.9750	2.1464	3.0533	1.1069		2.1497	3.0807	2.4821	2.5237
C15	2.5049	2.7244	3.4823	2.7820	3.0120	2.7165	4.0394	3.3261	4.1652	4.9484	2.5411	2.8270	1.5322	2.1497		1.1037	1.0996	1.1012
H16	2.8227	3.1581	3.8414	2.6498	3.3128	2.8449	4.1801	3.9168	4.5181	5.1317	2.7872	2.6279	2.1875	3.0807	1.1037		1.7822	1.7767
H17	3.4809	3.7118	4.3575	3.8276	2.7342	2.2097	3.7750	2.8767	4.5337	5.1573	2.8556	3.2904	2.2045	2.4821	1.0996	1.7822		1.7723
H18	2.6822	2.4344	3.7043	3.0396	4.0469	3.7637	5.1021	4.2080	4.9292	5.8624	3.4960	3.7967	2.1726	2.5237	1.1012	1.7767	1.7723

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	112.166	C1	C13	H14	108.269
C1	C13	C15	109.726	H2	C1	H3	107.824
H2	C1	H4	107.627	H2	C1	C13	110.523
H3	C1	H4	107.498	H3	C1	C13	112.364
H4	C1	C13	110.815	C5	C11	S9	110.106
C5	C11	H12	109.563	C5	C11	C13	113.981
H6	C5	H7	107.122	H6	C5	H8	108.574
H6	C5	C11	111.203	H7	C5	H8	107.760
H7	C5	C11	111.083	H8	C5	C11	110.943
S9	C11	H12	106.763	S9	C11	C13	108.006
H10	S9	C11	96.061	C11	C13	H14	107.049
C11	C13	C15	111.456	H12	C11	C13	108.152
C13	C15	H16	111.135	C13	C15	H17	112.752
C13	C15	H18	110.107	H14	C13	C15	108.003
H16	C15	H17	107.974	H16	C15	H18	107.370
H17	C15	H18	107.279

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.030
2	H	0.038
3	H	0.056
4	H	0.038
5	C	-0.013
6	H	0.048
7	H	0.039
8	H	0.052
9	S	-0.111
10	H	0.086
11	C	-0.213
12	H	0.056
13	C	-0.161
14	H	0.031
15	C	-0.039
16	H	0.039
17	H	0.043
18	H	0.041

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

	x	y	z	Total
	-0.837	1.253	0.635	1.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.330	2.357	1.947
y	2.357	-47.880	0.753
z	1.947	0.753	-47.576

Traceless
	x	y	z
x	1.398	2.357	1.947
y	2.357	-0.927	0.753
z	1.947	0.753	-0.471

Polar
3z²-r²	-0.942
x²-y²	1.550
xy	2.357
xz	1.947
yz	0.753

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>	250.484
(<r²>)^1/2	15.827

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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