CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-595.921372
Energy at 298.15K	-595.934137
HF Energy	-595.921372
Nuclear repulsion energy	300.209233

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3048	3004	68.73
2	A'	3047	3003	80.89
3	A'	3016	2973	27.19
4	A'	2980	2937	2.63
5	A'	2975	2933	44.17
6	A'	2956	2913	12.26
7	A'	2622	2584	14.12
8	A'	1487	1466	8.57
9	A'	1484	1462	10.02
10	A'	1468	1447	0.33
11	A'	1460	1438	6.46
12	A'	1399	1379	6.79
13	A'	1366	1346	0.31
14	A'	1315	1296	23.02
15	A'	1248	1230	10.33
16	A'	1179	1162	3.28
17	A'	1122	1106	3.04
18	A'	998	983	0.33
19	A'	960	946	1.03
20	A'	848	836	0.36
21	A'	762	751	0.83
22	A'	729	718	7.44
23	A'	514	507	0.68
24	A'	376	371	0.55
25	A'	247	244	1.31
26	A'	238	234	0.05
27	A'	179	177	1.73
28	A"	3073	3028	20.58
29	A"	3046	3002	20.36
30	A"	3039	2996	10.08
31	A"	3011	2968	15.56
32	A"	2974	2931	39.35
33	A"	1473	1452	0.75
34	A"	1461	1440	0.78
35	A"	1377	1357	8.08
36	A"	1348	1328	2.32
37	A"	1298	1279	0.00
38	A"	1195	1178	3.86
39	A"	1078	1062	0.04
40	A"	957	943	0.44
41	A"	941	928	0.55
42	A"	912	899	0.06
43	A"	761	750	2.34
44	A"	365	360	0.04
45	A"	224	220	1.90
46	A"	204	201	15.30
47	A"	92	91	0.53
48	A"	48	48	4.12

Unscaled Zero Point Vibrational Energy (zpe) 34447.9 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 33951.9 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 B97D3/TZVP

A	B	C
0.19696	0.03957	0.03694

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.619	-0.454	0.000
H2	2.554	0.126	0.000
S3	-2.156	1.393	0.000
H4	-3.266	0.618	0.000
C5	-0.928	0.003	0.000
C6	0.483	0.593	0.000
C7	1.619	-1.321	1.266
C8	1.619	-1.321	-1.266
H9	-1.096	-0.609	0.890
H10	-1.096	-0.609	-0.890
H11	0.597	1.238	-0.881
H12	0.597	1.238	0.881
H13	2.514	-1.954	-1.303
H14	2.514	-1.954	1.303
H15	0.748	-1.987	1.297
H16	0.748	-1.987	-1.297
H17	1.604	-0.704	2.172
H18	1.604	-0.704	-2.172

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1001	4.2022	5.0007	2.5877	1.5448	1.5350	1.5350	2.8614	2.8614	2.1646	2.1646	2.1791	2.1791	2.1891	2.1891	2.1869	2.1869
H2	1.1001		4.8768	5.8401	3.4839	2.1229	2.1385	2.1385	3.8280	3.8280	2.4174	2.4174	2.4549	2.4549	3.0675	3.0675	2.5123	2.5123
S3	4.2022	4.8768		1.3541	1.8543	2.7571	4.8187	4.8187	2.4336	2.4336	2.8940	2.8940	5.8909	5.8909	4.6409	4.6409	4.8219	4.8219
H4	5.0007	5.8401	1.3541		2.4170	3.7484	5.4058	5.4058	2.6463	2.6463	4.0098	4.0098	6.4584	6.4584	4.9573	4.9573	5.4934	5.4934
C5	2.5877	3.4839	1.8543	2.4170		1.5288	3.1378	3.1378	1.0932	1.0932	2.1507	2.1507	4.1682	4.1682	2.9074	2.9074	3.4103	3.4103
C6	1.5448	2.1229	2.7571	3.7484	1.5288		2.5610	2.5610	2.1745	2.1745	1.0983	1.0983	3.5083	3.5083	2.8997	2.8997	2.7673	2.7673
C7	1.5350	2.1385	4.8187	5.4058	3.1378	2.5610		2.5325	2.8321	3.5394	3.4942	2.7832	2.7930	1.0963	1.0968	2.7878	1.0967	3.4937
C8	1.5350	2.1385	4.8187	5.4058	3.1378	2.5610	2.5325		3.5394	2.8321	2.7832	3.4942	1.0963	2.7930	2.7878	1.0968	3.4937	1.0967
H9	2.8614	3.8280	2.4336	2.6463	1.0932	2.1745	2.8321	3.5394		1.7795	3.0682	2.5056	4.4325	3.8743	2.3378	3.1751	2.9906	4.0836
H10	2.8614	3.8280	2.4336	2.6463	1.0932	2.1745	3.5394	2.8321	1.7795		2.5056	3.0682	3.8743	4.4325	3.1751	2.3378	4.0836	2.9906
H11	2.1646	2.4174	2.8940	4.0098	2.1507	1.0983	3.4942	2.7832	3.0682	2.5056		1.7623	3.7476	4.3170	3.8950	3.2557	3.7567	2.5407
H12	2.1646	2.4174	2.8940	4.0098	2.1507	1.0983	2.7832	3.4942	2.5056	3.0682	1.7623		4.3170	3.7476	3.2557	3.8950	2.5407	3.7567
H13	2.1791	2.4549	5.8909	6.4584	4.1682	3.5083	2.7930	1.0963	4.4325	3.8743	3.7476	4.3170		2.6057	3.1429	1.7661	3.8037	1.7738
H14	2.1791	2.4549	5.8909	6.4584	4.1682	3.5083	1.0963	2.7930	3.8743	4.4325	4.3170	3.7476	2.6057		1.7661	3.1429	1.7738	3.8037
H15	2.1891	3.0675	4.6409	4.9573	2.9074	2.8997	1.0968	2.7878	2.3378	3.1751	3.8950	3.2557	3.1429	1.7661		2.5938	1.7735	3.7968
H16	2.1891	3.0675	4.6409	4.9573	2.9074	2.8997	2.7878	1.0968	3.1751	2.3378	3.2557	3.8950	1.7661	3.1429	2.5938		3.7968	1.7735
H17	2.1869	2.5123	4.8219	5.4934	3.4103	2.7673	1.0967	3.4937	2.9906	4.0836	3.7567	2.5407	3.8037	1.7738	1.7735	3.7968		4.3450
H18	2.1869	2.5123	4.8219	5.4934	3.4103	2.7673	3.4937	1.0967	4.0836	2.9906	2.5407	3.7567	1.7738	3.8037	3.7968	1.7735	4.3450

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	114.682	C1	C6	H11	108.784
C1	C6	H12	108.784	C1	C7	H14	110.713
C1	C7	H15	111.481	C1	C7	H17	111.314
C1	C8	H13	110.713	C1	C8	H16	111.481
C1	C8	H18	111.314	H2	C1	C6	105.532
H2	C1	C7	107.341	H2	C1	C8	107.341
S3	C5	C6	108.787	S3	C5	H9	108.543
S3	C5	H10	108.543	H4	S3	C5	96.520
C5	C6	H11	108.799	C5	C6	H12	108.799
C6	C1	C7	112.515	C6	C1	C8	112.515
C6	C5	H9	110.972	C6	C5	H10	110.972
C7	C1	C8	111.160	H9	C5	H10	108.959
H11	C6	H12	106.700	H13	C8	H16	107.278
H13	C8	H18	107.972	H14	C7	H15	107.278
H14	C7	H17	107.972	H15	C7	H17	107.911
H16	C8	H18	107.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.018
2	H	0.121
3	S	-0.130
4	H	0.081
5	C	-0.293
6	C	-0.204
7	C	-0.375
8	C	-0.375
9	H	0.142
10	H	0.142
11	H	0.119
12	H	0.119
13	H	0.114
14	H	0.114
15	H	0.107
16	H	0.107
17	H	0.115
18	H	0.115

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

	x	y	z	Total
	0.733	-1.607	0.000	1.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.926	3.648	0.000
y	3.648	-50.930	0.000
z	0.000	0.000	-49.445

Traceless
	x	y	z
x	4.262	3.648	0.000
y	3.648	-3.245	0.000
z	0.000	0.000	-1.017

Polar
3z²-r²	-2.034
x²-y²	5.005
xy	3.648
xz	0.000
yz	0.000

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

	x	y	z
x	13.559	-1.835	0.000
y	-1.835	11.715	0.000
z	0.000	0.000	10.463

<r²> (average value of r²) Å²

<r²>	312.407
(<r²>)^1/2	17.675

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

using model chemistry: B97D3/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: B97D3/TZVP

States and conformations

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