CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-595.969100
Energy at 298.15K	-595.982300
HF Energy	-595.969100
Nuclear repulsion energy	315.822250

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3007	23.21
2	A	3146	3005	29.86
3	A	3138	2997	21.17
4	A	3134	2993	37.19
5	A	3129	2989	51.14
6	A	3124	2983	2.46
7	A	3071	2933	26.67
8	A	3059	2921	16.06
9	A	3055	2918	27.88
10	A	3051	2914	15.55
11	A	3046	2909	2.60
12	A	2785	2660	9.13
13	A	1537	1468	2.59
14	A	1518	1450	7.00
15	A	1515	1447	25.66
16	A	1504	1436	3.75
17	A	1500	1433	0.88
18	A	1495	1428	3.96
19	A	1437	1373	6.26
20	A	1428	1363	12.34
21	A	1417	1354	6.29
22	A	1401	1338	0.91
23	A	1360	1299	0.78
24	A	1336	1276	2.43
25	A	1272	1215	24.96
26	A	1215	1160	2.80
27	A	1190	1137	6.79
28	A	1167	1115	0.63
29	A	1101	1051	1.89
30	A	1057	1010	11.24
31	A	1006	961	2.69
32	A	983	939	0.22
33	A	947	904	0.66
34	A	936	894	2.14
35	A	905	864	3.72
36	A	804	768	3.21
37	A	703	672	2.30
38	A	489	467	0.44
39	A	418	399	0.45
40	A	390	372	0.39
41	A	383	366	0.35
42	A	340	325	1.50
43	A	273	261	0.92
44	A	259	248	1.85
45	A	250	239	3.19
46	A	226	216	6.86
47	A	197	188	9.17
48	A	68	65	1.27

Unscaled Zero Point Vibrational Energy (zpe) 35458.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33862.8 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 wB97X-D/TZVP

A	B	C
0.12322	0.07068	0.04807

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.187	-1.648	0.133
H2	-2.089	-2.046	-0.335
H3	-0.359	-2.306	-0.128
H4	-1.324	-1.695	1.217
C5	0.538	1.868	-0.022
H6	-0.272	2.502	0.343
H7	1.463	2.242	0.420
H8	0.612	1.983	-1.106
S9	1.775	-0.615	-0.112
H10	2.702	0.165	0.474
C11	0.302	0.409	0.347
H12	0.182	0.326	1.431
C13	-0.948	-0.203	-0.313
H14	-0.780	-0.199	-1.396
C15	-2.198	0.633	-0.024
H16	-2.344	0.753	1.053
H17	-2.150	1.624	-0.474
H18	-3.084	0.136	-0.424

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0916	1.0900	1.0938	3.9193	4.2539	4.7150	4.2371	3.1469	4.3046	2.5479	2.7304	1.5302	2.1447	2.4992	2.8195	3.4637	2.6622
H2	1.0916		1.7624	1.7657	4.7246	4.9437	5.6189	4.9118	4.1273	5.3389	3.4942	3.7288	2.1674	2.4999	2.6986	3.1350	3.6727	2.3991
H3	1.0900	1.7624		1.7643	4.2712	4.8316	4.9299	4.5055	2.7233	3.9801	2.8344	3.1067	2.1919	2.4950	3.4688	3.8337	4.3331	3.6712
H4	1.0938	1.7657	1.7643		4.2069	4.4137	4.8884	4.7613	3.5408	4.4966	2.7973	2.5294	2.1695	3.0594	2.7789	2.6573	3.8153	3.0236
C5	3.9193	4.7246	4.2712	4.2069		1.0911	1.0911	1.0919	2.7758	2.7982	1.5239	2.1484	2.5663	2.8108	3.0026	3.2719	2.7372	4.0353
H6	4.2539	4.9437	4.8316	4.4137	1.0911		1.7559	1.7742	3.7565	3.7844	2.1701	2.4743	2.8642	3.2522	2.7089	2.8024	2.2284	3.7540
H7	4.7150	5.6189	4.9299	4.8884	1.0911	1.7559		1.7660	2.9226	2.4189	2.1709	2.5161	3.5114	3.7802	4.0239	4.1360	3.7732	5.0816
H8	4.2371	4.9118	4.5055	4.7613	1.0919	1.7742	1.7660		3.0150	3.1888	2.1646	3.0599	2.8007	2.6052	3.3006	3.8616	2.8566	4.1882
S9	3.1469	4.1273	2.7233	3.5408	2.7758	3.7565	2.9226	3.0150		1.3458	1.8520	2.4093	2.7620	2.8899	4.1660	4.4943	4.5337	4.9269
H10	4.3046	5.3389	3.9801	4.4966	2.7982	3.7844	2.4189	3.1888	1.3458		2.4159	2.7004	3.7526	3.9695	4.9480	5.1131	5.1550	5.8556
C11	2.5479	3.4942	2.8344	2.7973	1.5239	2.1701	2.1709	2.1646	1.8520	2.4159		1.0934	1.5407	2.1400	2.5377	2.7600	2.8574	3.4834
H12	2.7304	3.7288	3.1067	2.5294	2.1484	2.4743	2.5161	3.0599	2.4093	2.7004	1.0934		2.1446	3.0320	2.8065	2.5893	3.2790	3.7607
C13	1.5302	2.1674	2.1919	2.1695	2.5663	2.8642	3.5114	2.8007	2.7620	3.7526	1.5407	2.1446		1.0960	1.5314	2.1750	2.1930	2.1653
H14	2.1447	2.4999	2.4950	3.0594	2.8108	3.2522	3.7802	2.6052	2.8899	3.9695	2.1400	3.0320	1.0960		2.1417	3.0584	2.4602	2.5231
C15	2.4992	2.6986	3.4688	2.7789	3.0026	2.7089	4.0239	3.3006	4.1660	4.9480	2.5377	2.8065	1.5314	2.1417		1.0940	1.0896	1.0914
H16	2.8195	3.1350	3.8337	2.6573	3.2719	2.8024	4.1360	3.8616	4.4943	5.1131	2.7600	2.5893	2.1750	3.0584	1.0940		1.7688	1.7642
H17	3.4637	3.6727	4.3331	3.8153	2.7372	2.2284	3.7732	2.8566	4.5337	5.1550	2.8574	3.2790	2.1930	2.4602	1.0896	1.7688		1.7575
H18	2.6622	2.3991	3.6712	3.0236	4.0353	3.7540	5.0816	4.1882	4.9269	5.8556	3.4834	3.7607	2.1653	2.5231	1.0914	1.7642	1.7575

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	112.132	C1	C13	H14	108.374
C1	C13	C15	109.434	H2	C1	H3	107.772
H2	C1	H4	107.801	H2	C1	C13	110.400
H3	C1	H4	107.782	H3	C1	C13	112.474
H4	C1	C13	110.443	C5	C11	S9	110.243
C5	C11	H12	109.236	C5	C11	C13	113.727
H6	C5	H7	107.158	H6	C5	H8	108.724
H6	C5	C11	111.087	H7	C5	H8	107.992
H7	C5	C11	111.155	H8	C5	C11	110.594
S9	C11	H12	106.936	S9	C11	C13	108.650
H10	S9	C11	96.862	C11	C13	H14	107.306
C11	C13	C15	111.386	H12	C11	C13	107.801
C13	C15	H16	110.775	C13	C15	H17	112.492
C13	C15	H18	110.161	H14	C13	C15	108.061
H16	C15	H17	108.198	H16	C15	H18	107.657
H17	C15	H18	107.374

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.371
2	H	0.126
3	H	0.141
4	H	0.114
5	C	-0.400
6	H	0.133
7	H	0.127
8	H	0.142
9	S	-0.128
10	H	0.083
11	C	-0.148
12	H	0.161
13	C	-0.096
14	H	0.143
15	C	-0.424
16	H	0.123
17	H	0.140
18	H	0.133

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

	x	y	z	Total
	-0.904	1.345	0.640	1.742
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.960	2.616	1.981
y	2.616	-48.455	0.833
z	1.981	0.833	-48.148

Traceless
	x	y	z
x	1.341	2.616	1.981
y	2.616	-0.900	0.833
z	1.981	0.833	-0.441

Polar
3z²-r²	-0.881
x²-y²	1.494
xy	2.616
xz	1.981
yz	0.833

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

	x	y	z
x	13.225	-0.322	-0.014
y	-0.322	11.787	0.276
z	-0.014	0.276	9.558

<r²> (average value of r²) Å²

<r²>	249.455
(<r²>)^1/2	15.794

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

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