CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-595.939254
Energy at 298.15K	-595.952007
HF Energy	-595.939254
Nuclear repulsion energy	300.709515

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	2997	69.83
2	A'	3042	2996	72.37
3	A'	3013	2967	23.40
4	A'	2977	2931	4.87
5	A'	2971	2925	41.93
6	A'	2951	2906	12.61
7	A'	2633	2593	6.71
8	A'	1482	1460	7.96
9	A'	1479	1457	9.56
10	A'	1464	1442	0.43
11	A'	1455	1432	6.27
12	A'	1394	1373	6.29
13	A'	1362	1341	0.63
14	A'	1308	1288	20.07
15	A'	1241	1222	8.33
16	A'	1178	1160	2.80
17	A'	1119	1102	2.50
18	A'	995	980	0.23
19	A'	959	944	0.78
20	A'	847	834	0.18
21	A'	761	749	0.42
22	A'	730	718	7.60
23	A'	514	506	0.55
24	A'	375	369	0.45
25	A'	246	242	1.12
26	A'	236	233	0.01
27	A'	180	177	1.44
28	A"	3067	3020	13.34
29	A"	3042	2995	18.68
30	A"	3035	2989	9.74
31	A"	3004	2958	16.57
32	A"	2972	2926	40.28
33	A"	1468	1446	0.61
34	A"	1457	1434	0.72
35	A"	1372	1351	6.81
36	A"	1345	1324	2.73
37	A"	1294	1274	0.00
38	A"	1192	1174	3.22
39	A"	1075	1058	0.03
40	A"	956	941	0.34
41	A"	940	926	0.55
42	A"	909	895	0.05
43	A"	754	743	2.33
44	A"	363	357	0.02
45	A"	222	218	0.92
46	A"	200	197	10.79
47	A"	93	92	0.42
48	A"	48	47	3.76

Unscaled Zero Point Vibrational Energy (zpe) 34378.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 33852.9 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/aug-cc-pVTZ

A	B	C
0.19737	0.03973	0.03708

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.615	-0.455	0.000
H2	2.549	0.124	0.000
S3	-2.148	1.392	0.000
H4	-3.261	0.631	0.000
C5	-0.931	0.006	0.000
C6	0.481	0.592	0.000
C7	1.615	-1.322	1.265
C8	1.615	-1.322	-1.265
H9	-1.102	-0.606	0.888
H10	-1.102	-0.606	-0.888
H11	0.595	1.238	-0.880
H12	0.595	1.238	0.880
H13	2.508	-1.956	-1.300
H14	2.508	-1.956	1.300
H15	0.744	-1.985	1.297
H16	0.744	-1.985	-1.297
H17	1.603	-0.705	2.171
H18	1.603	-0.705	-2.171

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0989	4.1917	4.9959	2.5873	1.5435	1.5338	1.5338	2.8626	2.8626	2.1631	2.1631	2.1767	2.1767	2.1871	2.1871	2.1854	2.1854
H2	1.0989		4.8651	5.8325	3.4820	2.1207	2.1363	2.1363	3.8279	3.8279	2.4152	2.4152	2.4529	2.4529	3.0644	3.0644	2.5092	2.5092
S3	4.1917	4.8651		1.3486	1.8446	2.7476	4.8088	4.8088	2.4235	2.4235	2.8845	2.8845	5.8794	5.8794	4.6308	4.6308	4.8148	4.8148
H4	4.9959	5.8325	1.3486		2.4129	3.7422	5.4032	5.4032	2.6423	2.6423	4.0015	4.0015	6.4544	6.4544	4.9562	4.9562	5.4921	5.4921
C5	2.5873	3.4820	1.8446	2.4129		1.5283	3.1377	3.1377	1.0919	1.0919	2.1491	2.1491	4.1664	4.1664	2.9066	2.9066	3.4118	3.4118
C6	1.5435	2.1207	2.7476	3.7422	1.5283		2.5592	2.5592	2.1744	2.1744	1.0973	1.0973	3.5053	3.5053	2.8966	2.8966	2.7670	2.7670
C7	1.5338	2.1363	4.8088	5.4032	3.1377	2.5592		2.5306	2.8351	3.5403	3.4917	2.7819	2.7888	1.0952	1.0956	2.7869	1.0955	3.4911
C8	1.5338	2.1363	4.8088	5.4032	3.1377	2.5592	2.5306		3.5403	2.8351	2.7819	3.4917	1.0952	2.7888	2.7869	1.0956	3.4911	1.0955
H9	2.8626	3.8279	2.4235	2.6423	1.0919	2.1744	2.8351	3.5403		1.7766	3.0664	2.5053	4.4315	3.8756	2.3398	3.1756	2.9956	4.0850
H10	2.8626	3.8279	2.4235	2.6423	1.0919	2.1744	3.5403	2.8351	1.7766		2.5053	3.0664	3.8756	4.4315	3.1756	2.3398	4.0850	2.9956
H11	2.1631	2.4152	2.8845	4.0015	2.1491	1.0973	3.4917	2.7819	3.0664	2.5053		1.7597	3.7458	4.3133	3.8916	3.2525	3.7549	2.5414
H12	2.1631	2.4152	2.8845	4.0015	2.1491	1.0973	2.7819	3.4917	2.5053	3.0664	1.7597		4.3133	3.7458	3.2525	3.8916	2.5414	3.7549
H13	2.1767	2.4529	5.8794	6.4544	4.1664	3.5053	2.7888	1.0952	4.4315	3.8756	3.7458	4.3133		2.5995	3.1397	1.7642	3.7982	1.7719
H14	2.1767	2.4529	5.8794	6.4544	4.1664	3.5053	1.0952	2.7888	3.8756	4.4315	4.3133	3.7458	2.5995		1.7642	3.1397	1.7719	3.7982
H15	2.1871	3.0644	4.6308	4.9562	2.9066	2.8966	1.0956	2.7869	2.3398	3.1756	3.8916	3.2525	3.1397	1.7642		2.5947	1.7717	3.7954
H16	2.1871	3.0644	4.6308	4.9562	2.9066	2.8966	2.7869	1.0956	3.1756	2.3398	3.2525	3.8916	1.7642	3.1397	2.5947		3.7954	1.7717
H17	2.1854	2.5092	4.8148	5.4921	3.4118	2.7670	1.0955	3.4911	2.9956	4.0850	3.7549	2.5414	3.7982	1.7719	1.7717	3.7954		4.3419
H18	2.1854	2.5092	4.8148	5.4921	3.4118	2.7670	3.4911	1.0955	4.0850	2.9956	2.5414	3.7549	1.7719	3.7982	3.7954	1.7717	4.3419

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	114.758	C1	C6	H11	108.815
C1	C6	H12	108.815	C1	C7	H14	110.680
C1	C7	H15	111.475	C1	C7	H17	111.350
C1	C8	H13	110.680	C1	C8	H16	111.475
C1	C8	H18	111.350	H2	C1	C6	105.513
H2	C1	C7	107.321	H2	C1	C8	107.321
S3	C5	C6	108.735	S3	C5	H9	108.507
S3	C5	H10	108.507	H4	S3	C5	96.939
C5	C6	H11	108.768	C5	C6	H12	108.768
C6	C1	C7	112.537	C6	C1	C8	112.537
C6	C5	H9	111.070	C6	C5	H10	111.070
C7	C1	C8	111.170	H9	C5	H10	108.881
H11	C6	H12	106.611	H13	C8	H16	107.279
H13	C8	H18	107.970	H14	C7	H15	107.279
H14	C7	H17	107.970	H15	C7	H17	107.913
H16	C8	H18	107.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.807
2	H	0.047
3	S	-0.331
4	H	0.005
5	C	-0.220
6	C	-0.138
7	C	-0.713
8	C	-0.713
9	H	0.152
10	H	0.152
11	H	0.123
12	H	0.123
13	H	0.060
14	H	0.060
15	H	0.178
16	H	0.178
17	H	0.114
18	H	0.114

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

	x	y	z	Total
	0.895	-1.529	0.000	1.772
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.687	3.609	0.000
y	3.609	-50.852	0.000
z	0.000	0.000	-49.597

Traceless
	x	y	z
x	3.537	3.609	0.000
y	3.609	-2.709	0.000
z	0.000	0.000	-0.828

Polar
3z²-r²	-1.656
x²-y²	4.164
xy	3.609
xz	0.000
yz	0.000

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

	x	y	z
x	14.673	-1.917	0.000
y	-1.917	12.797	0.000
z	0.000	0.000	12.301

<r²> (average value of r²) Å²

<r²>	311.623
(<r²>)^1/2	17.653

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

using model chemistry: B97D3/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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