CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-595.876069
Energy at 298.15K	-595.888952
HF Energy	-595.876069
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3001	16.71
2	A	3157	2995	29.09
3	A	3150	2988	37.56
4	A	3146	2984	66.07
5	A	3142	2980	10.58
6	A	3098	2939	23.77
7	A	3092	2933	20.08
8	A	3071	2913	22.85
9	A	3068	2910	36.44
10	A	3061	2903	12.01
11	A	3052	2895	12.92
12	A	2779	2636	25.46
13	A	1549	1470	10.38
14	A	1540	1461	2.50
15	A	1538	1459	12.30
16	A	1530	1451	1.08
17	A	1525	1447	2.72
18	A	1515	1437	6.96
19	A	1457	1382	8.24
20	A	1454	1380	6.63
21	A	1421	1348	2.06
22	A	1408	1335	2.13
23	A	1356	1286	0.57
24	A	1336	1268	13.79
25	A	1304	1237	5.98
26	A	1254	1190	8.10
27	A	1204	1142	0.65
28	A	1168	1108	3.62
29	A	1115	1057	1.32
30	A	1066	1011	0.46
31	A	1051	997	2.34
32	A	1002	951	6.38
33	A	962	913	1.04
34	A	918	871	4.42
35	A	893	847	0.91
36	A	817	775	0.60
37	A	802	761	8.14
38	A	737	699	1.41
39	A	467	443	0.14
40	A	410	389	0.07
41	A	393	373	1.25
42	A	269	255	0.25
43	A	250	238	0.21
44	A	207	197	2.16
45	A	190	180	0.64
46	A	177	168	21.37
47	A	95	90	0.76
48	A	60	57	4.92

Unscaled Zero Point Vibrational Energy (zpe) 35709.7 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 33870.6 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/6-31G*

A	B	C
0.14919	0.05033	0.04013

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.026	1.908	0.006
H2	-0.990	2.116	-0.342
H3	0.066	2.139	1.078
H4	0.705	2.594	-0.511
S5	-2.222	-0.401	-0.160
H6	-2.701	-1.505	0.438
C7	-0.499	-0.539	0.463
H8	-0.488	-0.350	1.542
H9	-0.167	-1.565	0.289
C10	0.438	0.452	-0.244
H11	0.377	0.257	-1.324
C12	2.509	-1.110	-0.201
H13	3.577	-1.137	0.038
H14	2.040	-1.948	0.325
H15	2.403	-1.289	-1.277
C16	1.900	0.237	0.191
H17	2.503	1.036	-0.260
H18	1.976	0.379	1.278

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0941	1.0971	1.0952	3.2266	4.3897	2.5434	2.7786	3.4891	1.5330	2.1494	3.9137	4.6780	4.3616	4.1852	2.5171	2.6389	2.7852
H2	1.0941		1.7697	1.7685	2.8085	4.0804	2.8176	3.1443	3.8243	2.1946	2.5084	4.7618	5.6204	5.1130	4.8972	3.4879	3.6566	3.8002
H3	1.0971	1.7697		1.7723	3.6355	4.6197	2.8049	2.5918	3.7937	2.1751	3.0678	4.2619	4.9138	4.6008	4.7708	2.7872	2.9909	2.6054
H4	1.0952	1.7685	1.7723		4.2022	5.4132	3.4947	3.7826	4.3240	2.1749	2.4966	4.1326	4.7413	4.8079	4.3073	2.7346	2.3927	3.1188
S5	3.2266	2.8085	3.6355	4.2022		1.3439	1.8376	2.4304	2.4041	2.7945	2.9230	4.7843	5.8492	4.5599	4.8403	4.1857	4.9392	4.5058
H6	4.3897	4.0804	4.6197	5.4132	1.3439		2.4053	2.7297	2.5397	3.7617	3.9607	5.2645	6.3022	4.7634	5.3893	4.9262	5.8330	5.1122
C7	2.5434	2.8176	2.8049	3.4947	1.8376	2.4053		1.0958	1.0919	1.5359	2.1432	3.1327	4.1414	2.9067	3.4654	2.5356	3.4654	2.7627
H8	2.7786	3.1443	2.5918	3.7826	2.4304	2.7297	1.0958		1.7739	2.1660	3.0549	3.5493	4.4052	3.2285	4.1455	2.8058	3.7565	2.5833
H9	3.4891	3.8243	3.7937	4.3240	2.4041	2.5397	1.0919	1.7739		2.1722	2.4934	2.7583	3.7768	2.2401	3.0222	2.7436	3.7670	3.0574
C10	1.5330	2.1946	2.1751	2.1749	2.7945	3.7617	1.5359	2.1660	2.1722		1.0994	2.5952	3.5304	2.9416	2.8217	1.5405	2.1457	2.1656
H11	2.1494	2.5084	3.0678	2.4966	2.9230	3.9607	2.1432	3.0549	2.4934	1.0994		2.7706	3.7469	3.2163	2.5486	2.1479	2.5014	3.0568
C12	3.9137	4.7618	4.2619	4.1326	4.7843	5.2645	3.1327	3.5493	2.7583	2.5952	2.7706		1.0948	1.0947	1.0961	1.5297	2.1471	2.1653
H13	4.6780	5.6204	4.9138	4.7413	5.8492	6.3022	4.1414	4.4052	3.7768	3.5304	3.7469	1.0948		1.7616	1.7695	2.1739	2.4426	2.5296
H14	4.3616	5.1130	4.6008	4.8079	4.5599	4.7634	2.9067	3.2285	2.2401	2.9416	3.2163	1.0947	1.7616		1.7697	2.1937	3.0757	2.5153
H15	4.1852	4.8972	4.7708	4.3073	4.8403	5.3893	3.4654	4.1455	3.0222	2.8217	2.5486	1.0961	1.7695	1.7697		2.1762	2.5396	3.0808
C16	2.5171	3.4879	2.7872	2.7346	4.1857	4.9262	2.5356	2.8058	2.7436	1.5405	2.1479	1.5297	2.1739	2.1937	2.1762		1.0974	1.0993
H17	2.6389	3.6566	2.9909	2.3927	4.9392	5.8330	3.4654	3.7565	3.7670	2.1457	2.5014	2.1471	2.4426	3.0757	2.5396	1.0974		1.7532
H18	2.7852	3.8002	2.6054	3.1188	4.5058	5.1122	2.7627	2.5833	3.0574	2.1656	3.0568	2.1653	2.5296	2.5153	3.0808	1.0993	1.7532

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	111.947	C1	C10	H11	108.353
C1	C10	C16	109.963	H2	C1	H3	107.729
H2	C1	H4	107.757	H2	C1	C10	112.229
H3	C1	H4	107.884	H3	C1	C10	110.490
H4	C1	C10	110.589	S5	C7	H8	109.276
S5	C7	H9	107.562	S5	C7	C10	111.552
H6	S5	C7	97.010	C7	C10	H11	107.677
C7	C10	C16	111.011	H8	C7	H9	108.359
H8	C7	C10	109.646	H9	C7	C10	110.367
C10	C16	C12	115.404	C10	C16	H17	107.677
C10	C16	H18	109.095	H11	C10	C16	107.734
C12	C16	H17	108.504	C12	C16	H18	109.814
H13	C12	H14	107.143	H13	C12	H15	107.740
H13	C12	C16	110.759	H14	C12	H15	107.768
H14	C12	C16	112.360	H15	C12	C16	110.868
H17	C16	H18	105.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.501
2	H	0.188
3	H	0.160
4	H	0.164
5	S	-0.096
6	H	0.101
7	C	-0.447
8	H	0.185
9	H	0.193
10	C	-0.121
11	H	0.163
12	C	-0.504
13	H	0.169
14	H	0.161
15	H	0.165
16	C	-0.290
17	H	0.159
18	H	0.151

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

	x	y	z	Total
	1.501	-0.749	0.795	1.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.396	2.543	-1.633
y	2.543	-45.481	-1.660
z	-1.633	-1.660	-47.684

Traceless
	x	y	z
x	-2.814	2.543	-1.633
y	2.543	3.059	-1.660
z	-1.633	-1.660	-0.245

Polar
3z²-r²	-0.490
x²-y²	-3.916
xy	2.543
xz	-1.633
yz	-1.660

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

	x	y	z
x	12.127	0.342	0.150
y	0.342	9.917	-0.219
z	0.150	-0.219	8.630

<r²> (average value of r²) Å²

<r²>	286.654
(<r²>)^1/2	16.931

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

using model chemistry: wB97X-D/6-31G*

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/6-31G*

States and conformations

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