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	-595.967459
Energy at 298.15K
HF Energy	-595.967459
Nuclear repulsion energy	301.864791

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'	3124	2983	59.00
2	A'	3123	2982	68.69
3	A'	3097	2958	20.47
4	A'	3059	2922	27.48
5	A'	3048	2911	13.22
6	A'	3045	2908	8.31
7	A'	2707	2585	8.07
8	A'	1518	1450	9.09
9	A'	1514	1446	15.87
10	A'	1493	1426	0.88
11	A'	1487	1420	5.88
12	A'	1436	1372	8.89
13	A'	1401	1338	1.45
14	A'	1364	1303	18.65
15	A'	1275	1218	9.48
16	A'	1219	1164	2.65
17	A'	1158	1106	2.33
18	A'	1035	988	0.57
19	A'	994	949	1.56
20	A'	879	840	0.89
21	A'	792	757	2.25
22	A'	769	734	5.13
23	A'	539	515	0.71
24	A'	391	374	0.47
25	A'	258	247	1.10
26	A'	245	234	0.04
27	A'	189	180	2.13
28	A"	3158	3016	14.04
29	A"	3121	2981	15.46
30	A"	3116	2976	9.39
31	A"	3095	2955	13.28
32	A"	3044	2907	32.05
33	A"	1502	1435	1.12
34	A"	1494	1427	0.80
35	A"	1419	1355	13.70
36	A"	1383	1321	0.19
37	A"	1328	1268	0.06
38	A"	1224	1169	3.65
39	A"	1108	1058	0.16
40	A"	987	943	0.10
41	A"	961	918	0.70
42	A"	938	896	0.09
43	A"	768	733	2.44
44	A"	373	356	0.02
45	A"	229	219	0.02
46	A"	101	97	2.48
47	A"	81	78	1.42
48	A"	110i	105i	22.14

Unscaled Zero Point Vibrational Energy (zpe) 35239.7 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 33653.9 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
0.19872	0.04007	0.03741

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.608	-0.464	0.000
H2	2.542	0.107	0.000
S3	-2.135	1.403	0.000
H4	-3.259	0.661	0.000
C5	-0.934	0.015	0.000
C6	0.482	0.584	0.000
C7	1.608	-1.329	1.261
C8	1.608	-1.329	-1.261
H9	-1.105	-0.595	0.886
H10	-1.105	-0.595	-0.886
H11	0.600	1.228	-0.877
H12	0.600	1.228	0.877
H13	2.499	-1.960	-1.297
H14	2.499	-1.960	1.297
H15	0.741	-1.993	1.290
H16	0.741	-1.993	-1.290
H17	1.593	-0.716	2.165
H18	1.593	-0.716	-2.165

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0950	4.1828	4.9946	2.5863	1.5387	1.5290	1.5290	2.8565	2.8565	2.1558	2.1558	2.1709	2.1709	2.1805	2.1805	2.1794	2.1794
H2	1.0950		4.8531	5.8266	3.4767	2.1146	2.1275	2.1275	3.8177	3.8177	2.4072	2.4072	2.4408	2.4408	3.0532	3.0532	2.5029	2.5029
S3	4.1828	4.8531		1.3462	1.8355	2.7419	4.8025	4.8025	2.4160	2.4160	2.8778	2.8778	5.8705	5.8705	4.6335	4.6335	4.8035	4.8035
H4	4.9946	5.8266	1.3462		2.4127	3.7408	5.4065	5.4065	2.6457	2.6457	3.9973	3.9973	6.4572	6.4572	4.9700	4.9700	5.4878	5.4878
C5	2.5863	3.4767	1.8355	2.4127		1.5254	3.1395	3.1395	1.0890	1.0890	2.1428	2.1428	4.1671	4.1671	2.9158	2.9158	3.4064	3.4064
C6	1.5387	2.1146	2.7419	3.7408	1.5254		2.5533	2.5533	2.1659	2.1659	1.0942	1.0942	3.4961	3.4961	2.8941	2.8941	2.7589	2.7589
C7	1.5290	2.1275	4.8025	5.4065	3.1395	2.5533		2.5215	2.8351	3.5361	3.4820	2.7750	2.7811	1.0920	1.0927	2.7748	1.0925	3.4800
C8	1.5290	2.1275	4.8025	5.4065	3.1395	2.5533	2.5215		3.5361	2.8351	2.7750	3.4820	1.0920	2.7811	2.7748	1.0927	3.4800	1.0925
H9	2.8565	3.8177	2.4160	2.6457	1.0890	2.1659	2.8351	3.5361		1.7713	3.0554	2.4956	4.4287	3.8752	2.3505	3.1773	2.9879	4.0739
H10	2.8565	3.8177	2.4160	2.6457	1.0890	2.1659	3.5361	2.8351	1.7713		2.4956	3.0554	3.8752	4.4287	3.1773	2.3505	4.0739	2.9879
H11	2.1558	2.4072	2.8778	3.9973	2.1428	1.0942	3.4820	2.7750	3.0554	2.4956		1.7542	3.7337	4.3002	3.8848	3.2505	3.7438	2.5340
H12	2.1558	2.4072	2.8778	3.9973	2.1428	1.0942	2.7750	3.4820	2.4956	3.0554	1.7542		4.3002	3.7337	3.2505	3.8848	2.5340	3.7438
H13	2.1709	2.4408	5.8705	6.4572	4.1671	3.4961	2.7811	1.0920	4.4287	3.8752	3.7337	4.3002		2.5944	3.1283	1.7585	3.7885	1.7664
H14	2.1709	2.4408	5.8705	6.4572	4.1671	3.4961	1.0920	2.7811	3.8752	4.4287	4.3002	3.7337	2.5944		1.7585	3.1283	1.7664	3.7885
H15	2.1805	3.0532	4.6335	4.9700	2.9158	2.8941	1.0927	2.7748	2.3505	3.1773	3.8848	3.2505	3.1283	1.7585		2.5801	1.7673	3.7807
H16	2.1805	3.0532	4.6335	4.9700	2.9158	2.8941	2.7748	1.0927	3.1773	2.3505	3.2505	3.8848	1.7585	3.1283	2.5801		3.7807	1.7673
H17	2.1794	2.5029	4.8035	5.4878	3.4064	2.7589	1.0925	3.4800	2.9879	4.0739	3.7438	2.5340	3.7885	1.7664	1.7673	3.7807		4.3295
H18	2.1794	2.5029	4.8035	5.4878	3.4064	2.7589	3.4800	1.0925	4.0739	2.9879	2.5340	3.7438	1.7664	3.7885	3.7807	1.7673	4.3295

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	115.145	C1	C6	H11	108.751
C1	C6	H12	108.751	C1	C7	H14	110.736
C1	C7	H15	111.469	C1	C7	H17	111.385
C1	C8	H13	110.736	C1	C8	H16	111.469
C1	C8	H18	111.385	H2	C1	C6	105.579
H2	C1	C7	107.180	H2	C1	C8	107.180
S3	C5	C6	108.987	S3	C5	H9	108.706
S3	C5	H10	108.706	H4	S3	C5	97.440
C5	C6	H11	108.648	C5	C6	H12	108.648
C6	C1	C7	112.675	C6	C1	C8	112.675
C6	C5	H9	110.777	C6	C5	H10	110.777
C7	C1	C8	111.087	H9	C5	H10	108.837
H11	C6	H12	106.563	H13	C8	H16	107.207
H13	C8	H18	107.915	H14	C7	H15	107.207
H14	C7	H17	107.915	H15	C7	H17	107.949
H16	C8	H18	107.949

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.044
2	H	0.144
3	S	-0.120
4	H	0.083
5	C	-0.335
6	C	-0.243
7	C	-0.422
8	C	-0.422
9	H	0.157
10	H	0.157
11	H	0.141
12	H	0.141
13	H	0.130
14	H	0.130
15	H	0.121
16	H	0.121
17	H	0.130
18	H	0.130

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

	x	y	z	Total
	0.722	-1.661	0.000	1.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.412	3.686	0.000
y	3.686	-50.811	0.000
z	0.000	0.000	-49.180

Traceless
	x	y	z
x	4.583	3.686	0.000
y	3.686	-3.514	0.000
z	0.000	0.000	-1.068

Polar
3z²-r²	-2.137
x²-y²	5.398
xy	3.686
xz	0.000
yz	0.000

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

	x	y	z
x	12.954	-1.659	0.000
y	-1.659	11.292	0.000
z	0.000	0.000	10.085

<r²> (average value of r²) Å²

<r²>	308.856
(<r²>)^1/2	17.574

All results from a given calculation for C₅H₁₂S (1-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 (1-Butanethiol, 3-methyl-)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)