CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYPultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-478.028226
Energy at 298.15K
HF Energy	-478.028226
Nuclear repulsion energy	106.943625

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 B3LYPultrafine/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	3002	22.28
2	A'	3061	2954	19.63
3	A'	3041	2934	18.58
4	A'	2677	2583	6.63
5	A'	1504	1451	1.38
6	A'	1488	1436	2.70
7	A'	1413	1363	1.43
8	A'	1296	1251	41.26
9	A'	1111	1072	1.41
10	A'	992	957	3.53
11	A'	859	829	1.28
12	A'	665	642	1.89
13	A'	300	289	2.22
14	A"	3126	3017	27.50
15	A"	3102	2993	0.02
16	A"	1493	1440	6.18
17	A"	1267	1223	0.46
18	A"	1040	1004	0.24
19	A"	789	761	3.23
20	A"	251	242	1.43
21	A"	183	176	16.14

Unscaled Zero Point Vibrational Energy (zpe) 16383.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15810.2 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 B3LYPultrafine/6-31G(2df,p)

A	B	C
0.95446	0.17968	0.16033

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

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.700	0.000
C2	0.000	0.833	0.000
S3	-0.758	-0.844	0.000
H4	1.984	1.691	0.000
H5	1.871	0.161	0.886
H6	1.871	0.161	-0.886
H7	-0.339	1.373	0.887
H8	-0.339	1.373	-0.887
H9	-2.045	-0.448	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5271	2.7533	1.0945	1.0940	1.0940	2.1683	2.1683	3.7462
C2	1.5271		1.8413	2.1619	2.1767	2.1767	1.0924	1.0924	2.4132
S3	2.7533	1.8413		3.7353	2.9515	2.9515	2.4252	2.4252	1.3460
H4	1.0945	2.1619	3.7353		1.7715	1.7715	2.5072	2.5072	4.5620
H5	1.0940	2.1767	2.9515	1.7715		1.7716	2.5208	3.0818	4.0610
H6	1.0940	2.1767	2.9515	1.7715	1.7716		3.0818	2.5208	4.0610
H7	2.1683	1.0924	2.4252	2.5072	2.5208	3.0818		1.7742	2.6486
H8	2.1683	1.0924	2.4252	2.5072	3.0818	2.5208	1.7742		2.6486
H9	3.7462	2.4132	1.3460	4.5620	4.0610	4.0610	2.6486	2.6486

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.296	C1	C2	H7	110.635
C1	C2	H8	110.635	C2	C1	H4	110.008
C2	C1	H5	111.213	C2	C1	H6	111.213
C2	S3	H9	97.203	S3	C2	H7	108.822
S3	C2	H8	108.822	H4	C1	H5	108.085
H4	C1	H6	108.085	H5	C1	H6	108.123
H7	C2	H8	108.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.373
2	C	-0.170
3	S	-0.264
4	H	0.123
5	H	0.136
6	H	0.136
7	H	0.131
8	H	0.131
9	H	0.150

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

	x	y	z	Total
	0.062	1.734	0.000	1.736
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.573	-0.289	0.000
y	-0.289	-27.967	0.000
z	0.000	0.000	-28.681

Traceless
	x	y	z
x	3.751	-0.289	0.000
y	-0.289	-1.340	0.000
z	0.000	0.000	-2.411

Polar
3z²-r²	-4.821
x²-y²	3.394
xy	-0.289
xz	0.000
yz	0.000

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

	x	y	z
x	6.618	0.865	0.000
y	0.865	6.276	0.000
z	0.000	0.000	5.004

<r²> (average value of r²) Å²

<r²>	83.892
(<r²>)^1/2	9.159

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-478.029094
Energy at 298.15K
HF Energy	-478.029094
Nuclear repulsion energy	106.670374

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 B3LYPultrafine/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3128	3018	26.04	9.97	0.75	0.86
2	A	3105	2996	9.56	80.48	0.75	0.85
3	A	3096	2988	19.31	95.12	0.68	0.81
4	A	3062	2955	11.97	101.77	0.13	0.23
5	A	3032	2926	24.84	128.53	0.05	0.10
6	A	2670	2577	6.09	99.28	0.33	0.49
7	A	1499	1446	1.64	8.33	0.73	0.85
8	A	1490	1438	6.99	15.36	0.75	0.86
9	A	1475	1424	0.77	15.90	0.75	0.86
10	A	1411	1362	1.47	3.98	0.67	0.80
11	A	1304	1258	25.57	2.06	0.66	0.80
12	A	1278	1233	3.51	6.39	0.75	0.85
13	A	1121	1082	7.90	7.10	0.73	0.84
14	A	1064	1027	0.24	4.25	0.37	0.54
15	A	983	949	6.52	4.91	0.75	0.86
16	A	873	842	6.33	2.95	0.68	0.81
17	A	734	708	1.51	2.71	0.37	0.54
18	A	650	627	4.16	14.36	0.24	0.39
19	A	326	314	1.60	1.30	0.36	0.53
20	A	256	247	1.66	0.27	0.64	0.78
21	A	208	201	15.24	2.48	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16381.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15808.4 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 B3LYPultrafine/6-31G(2df,p)

A	B	C
0.96466	0.17340	0.15919

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

Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.649	-0.351	-0.053
C2	0.501	0.644	0.091
S3	-1.171	-0.099	-0.080
H4	2.612	0.167	0.019
H5	1.616	-1.108	0.736
H6	1.603	-0.866	-1.016
H7	0.551	1.177	1.044
H8	0.535	1.397	-0.702
H9	-1.085	-0.936	0.972

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5253	2.8307	1.0963	1.0945	1.0931	2.1778	2.1712	2.9777
C2	1.5253		1.8380	2.1654	2.1746	2.1729	1.0927	1.0938	2.4060
S3	2.8307	1.8380		3.7937	3.0743	3.0263	2.4206	2.3524	1.3468
H4	1.0963	2.1654	3.7937		1.7700	1.7767	2.5138	2.5192	3.9745
H5	1.0945	2.1746	3.0743	1.7700		1.7688	2.5403	3.0839	2.7171
H6	1.0931	2.1729	3.0263	1.7767	1.7688		3.0864	2.5221	3.3441
H7	2.1778	1.0927	2.4206	2.5138	2.5403	3.0864		1.7591	2.6741
H8	2.1712	1.0938	2.3524	2.5192	3.0839	2.5221	1.7591		3.2964
H9	2.9777	2.4060	1.3468	3.9745	2.7171	3.3441	2.6741	3.2964

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.308	C1	C2	H7	111.509
C1	C2	H8	110.910	C2	C1	H4	110.304
C2	C1	H5	111.141	C2	C1	H6	111.090
C2	S3	H9	96.926	S3	C2	H7	108.690
S3	C2	H8	103.800	H4	C1	H5	107.786
H4	C1	H6	108.491	H5	C1	H6	107.912
H7	C2	H8	107.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.172
3	S	-0.265
4	H	0.118
5	H	0.121
6	H	0.136
7	H	0.134
8	H	0.137
9	H	0.152

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

	x	y	z	Total
	1.604	0.118	0.717	1.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.892	1.288	-0.701
y	1.288	-26.803	-1.676
z	-0.701	-1.676	-26.700

Traceless
	x	y	z
x	-2.141	1.288	-0.701
y	1.288	0.993	-1.676
z	-0.701	-1.676	1.148

Polar
3z²-r²	2.296
x²-y²	-2.089
xy	1.288
xz	-0.701
yz	-1.676

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

	x	y	z
x	7.210	0.372	-0.007
y	0.372	5.512	-0.195
z	-0.007	-0.195	5.264

<r²> (average value of r²) Å²

<r²>	84.550
(<r²>)^1/2	9.195

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)