CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-595.897420
Energy at 298.15K	-595.910229
HF Energy	-595.897420
Nuclear repulsion energy	305.613476

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3009	12.97
2	A	3151	3002	28.92
3	A	3142	2993	38.57
4	A	3138	2989	66.02
5	A	3134	2986	13.59
6	A	3092	2945	21.87
7	A	3084	2938	22.98
8	A	3060	2915	24.65
9	A	3057	2912	50.94
10	A	3051	2907	10.22
11	A	3043	2899	14.59
12	A	2790	2658	13.74
13	A	1525	1452	13.07
14	A	1515	1443	3.76
15	A	1513	1442	13.23
16	A	1506	1435	1.86
17	A	1502	1431	4.17
18	A	1491	1421	7.67
19	A	1435	1367	6.51
20	A	1433	1365	12.76
21	A	1403	1336	1.65
22	A	1391	1325	1.52
23	A	1339	1276	0.45
24	A	1321	1258	13.01
25	A	1289	1228	5.01
26	A	1240	1181	7.88
27	A	1193	1137	0.75
28	A	1159	1104	3.37
29	A	1104	1052	1.22
30	A	1058	1008	0.72
31	A	1043	993	2.29
32	A	993	946	5.71
33	A	956	910	0.94
34	A	912	869	4.46
35	A	886	844	0.99
36	A	812	774	0.48
37	A	798	760	8.07
38	A	733	698	0.95
39	A	467	445	0.12
40	A	409	389	0.10
41	A	392	374	1.26
42	A	269	256	0.16
43	A	250	238	0.03
44	A	208	198	2.05
45	A	182	174	0.04
46	A	136	129	15.37
47	A	95	90	1.05
48	A	43	41	9.79

Unscaled Zero Point Vibrational Energy (zpe) 35449.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 33769.4 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 wB97X-D/cc-pVDZ

A	B	C
0.14863	0.05032	0.04013

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	1.910	0.005
H2	-0.988	2.118	-0.340
H3	0.072	2.144	1.076
H4	0.704	2.594	-0.517
S5	-2.221	-0.402	-0.161
H6	-2.700	-1.505	0.436
C7	-0.499	-0.535	0.466
H8	-0.492	-0.340	1.544
H9	-0.167	-1.561	0.298
C10	0.438	0.453	-0.242
H11	0.376	0.255	-1.322
C12	2.507	-1.113	-0.201
H13	3.575	-1.142	0.036
H14	2.038	-1.949	0.326
H15	2.399	-1.293	-1.276
C16	1.900	0.236	0.190
H17	2.503	1.033	-0.263
H18	1.978	0.379	1.276

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0934	1.0966	1.0945	3.2300	4.3922	2.5433	2.7753	3.4882	1.5330	2.1493	3.9152	4.6792	4.3632	4.1859	2.5184	2.6390	2.7864
H2	1.0934		1.7686	1.7674	2.8114	4.0817	2.8158	3.1367	3.8231	2.1943	2.5093	4.7626	5.6209	5.1136	4.8979	3.4884	3.6567	3.7998
H3	1.0966	1.7686		1.7715	3.6430	4.6270	2.8059	2.5898	3.7926	2.1745	3.0671	4.2625	4.9141	4.6023	4.7706	2.7872	2.9889	2.6057
H4	1.0945	1.7674	1.7715		4.2029	5.4133	3.4939	3.7801	4.3226	2.1746	2.4952	4.1346	4.7437	4.8096	4.3080	2.7370	2.3949	3.1218
S5	3.2300	2.8114	3.6430	4.2029		1.3426	1.8377	2.4299	2.4033	2.7947	2.9199	4.7821	5.8469	4.5581	4.8360	4.1856	4.9383	4.5073
H6	4.3922	4.0817	4.6270	5.4133	1.3426		2.4055	2.7319	2.5381	3.7609	3.9564	5.2611	6.2988	4.7607	5.3835	4.9252	5.8311	5.1134
C7	2.5433	2.8158	2.8059	3.4939	1.8377	2.4055		1.0955	1.0913	1.5356	2.1424	3.1338	4.1419	2.9086	3.4661	2.5356	3.4645	2.7623
H8	2.7753	3.1367	2.5898	3.7801	2.4299	2.7319	1.0955		1.7745	2.1651	3.0537	3.5555	4.4115	3.2368	4.1502	2.8090	3.7576	2.5868
H9	3.4882	3.8231	3.7926	4.3226	2.4033	2.5381	1.0913	1.7745		2.1713	2.4936	2.7567	3.7743	2.2390	3.0223	2.7405	3.7638	3.0527
C10	1.5330	2.1943	2.1745	2.1746	2.7947	3.7609	1.5356	2.1651	2.1713		1.0993	2.5960	3.5305	2.9425	2.8223	1.5404	2.1447	2.1647
H11	2.1493	2.5093	3.0671	2.4952	2.9199	3.9564	2.1424	3.0537	2.4936	1.0993		2.7700	3.7457	3.2157	2.5482	2.1470	2.4999	3.0553
C12	3.9152	4.7626	4.2625	4.1346	4.7821	5.2611	3.1338	3.5555	2.7567	2.5960	2.7700		1.0941	1.0940	1.0955	1.5300	2.1471	2.1654
H13	4.6792	5.6209	4.9141	4.7437	5.8469	6.2988	4.1419	4.4115	3.7743	3.5305	3.7457	1.0941		1.7603	1.7682	2.1740	2.4430	2.5301
H14	4.3632	5.1136	4.6023	4.8096	4.5581	4.7607	2.9086	3.2368	2.2390	2.9425	3.2157	1.0940	1.7603		1.7688	2.1936	3.0751	2.5154
H15	4.1859	4.8979	4.7706	4.3080	4.8360	5.3835	3.4661	4.1502	3.0223	2.8223	2.5482	1.0955	1.7682	1.7688		2.1759	2.5392	3.0803
C16	2.5184	3.4884	2.7872	2.7370	4.1856	4.9252	2.5356	2.8090	2.7405	1.5404	2.1470	1.5300	2.1740	2.1936	2.1759		1.0969	1.0989
H17	2.6390	3.6567	2.9889	2.3949	4.9383	5.8311	3.4645	3.7576	3.7638	2.1447	2.4999	2.1471	2.4430	3.0751	2.5392	1.0969		1.7526
H18	2.7864	3.7998	2.6057	3.1218	4.5073	5.1134	2.7623	2.5868	3.0527	2.1647	3.0553	2.1654	2.5301	2.5154	3.0803	1.0989	1.7526

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.950	C1	C10	H11	108.341
C1	C10	C16	110.046	H2	C1	H3	107.717
H2	C1	H4	107.761	H2	C1	C10	112.249
H3	C1	H4	107.894	H3	C1	C10	110.462
H4	C1	C10	110.596	S5	C7	H8	109.242
S5	C7	H9	107.521	S5	C7	C10	111.570
H6	S5	C7	97.061	C7	C10	H11	107.641
C7	C10	C16	111.033	H8	C7	H9	108.474
H8	C7	C10	109.613	H9	C7	C10	110.345
C10	C16	C12	115.449	C10	C16	H17	107.632
C10	C16	H18	109.052	H11	C10	C16	107.668
C12	C16	H17	108.521	C12	C16	H18	109.830
H13	C12	H14	107.122	H13	C12	H15	107.719
H13	C12	C16	110.790	H14	C12	H15	107.773
H14	C12	C16	112.373	H15	C12	C16	110.858
H17	C16	H18	105.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.516
2	H	0.167
3	H	0.156
4	H	0.152
5	S	-0.093
6	H	0.068
7	C	-0.499
8	H	0.188
9	H	0.180
10	C	0.038
11	H	0.159
12	C	-0.587
13	H	0.161
14	H	0.148
15	H	0.158
16	C	-0.177
17	H	0.149
18	H	0.149

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

	x	y	z	Total
	1.496	-0.717	0.799	1.841
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.131	2.477	-1.693
y	2.477	-46.369	-1.787
z	-1.693	-1.787	-48.431

Traceless
	x	y	z
x	-2.731	2.477	-1.693
y	2.477	2.912	-1.787
z	-1.693	-1.787	-0.181

Polar
3z²-r²	-0.361
x²-y²	-3.762
xy	2.477
xz	-1.693
yz	-1.787

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

	x	y	z
x	13.525	0.190	0.111
y	0.190	11.276	0.083
z	0.111	0.083	10.097

<r²> (average value of r²) Å²

<r²>	287.294
(<r²>)^1/2	16.950

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: wB97X-D/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 (1-Butanethiol, 2-methyl-)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)