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 B1B95/6-31G*

	hartrees
Energy at 0K	-477.983713
Energy at 298.15K
HF Energy	-477.983713
Nuclear repulsion energy	107.601889

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3005	21.07
2	A'	3106	2948	23.17
3	A'	3086	2929	18.86
4	A'	2726	2588	21.32
5	A'	1534	1456	2.68
6	A'	1519	1442	3.37
7	A'	1441	1368	4.98
8	A'	1327	1259	42.29
9	A'	1135	1077	2.44
10	A'	1019	967	3.46
11	A'	876	832	2.69
12	A'	693	658	1.35
13	A'	298	283	2.73
14	A"	3177	3016	28.43
15	A"	3153	2993	0.31
16	A"	1524	1447	8.95
17	A"	1287	1222	0.67
18	A"	1065	1011	0.37
19	A"	800	759	4.73
20	A"	261	248	0.98
21	A"	170	161	22.12

Unscaled Zero Point Vibrational Energy (zpe) 16680.2 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 15834.5 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 B1B95/6-31G*

A	B	C
0.95924	0.18282	0.16292

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.511	0.686	0.000
C2	0.000	0.828	0.000
S3	-0.754	-0.835	0.000
H4	1.982	1.672	0.000
H5	1.857	0.146	0.885
H6	1.857	0.146	-0.885
H7	-0.331	1.374	0.885
H8	-0.331	1.374	-0.885
H9	-2.036	-0.433	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5179	2.7282	1.0926	1.0923	1.0923	2.1568	2.1568	3.7194
C2	1.5179		1.8261	2.1536	2.1669	2.1669	1.0915	1.0915	2.3951
S3	2.7282	1.8261		3.7104	2.9257	2.9257	2.4169	2.4169	1.3437
H4	1.0926	2.1536	3.7104		1.7681	1.7681	2.4942	2.4942	4.5356
H5	1.0923	2.1669	2.9257	1.7681		1.7691	2.5088	3.0704	4.0338
H6	1.0923	2.1669	2.9257	1.7681	1.7691		3.0704	2.5088	4.0338
H7	2.1568	1.0915	2.4169	2.4942	2.5088	3.0704		1.7709	2.6373
H8	2.1568	1.0915	2.4169	2.4942	3.0704	2.5088	1.7709		2.6373
H9	3.7194	2.3951	1.3437	4.5356	4.0338	4.0338	2.6373	2.6373

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.993	C1	C2	H7	110.427
C1	C2	H8	110.427	C2	C1	H4	110.106
C2	C1	H5	111.183	C2	C1	H6	111.183
C2	S3	H9	96.978	S3	C2	H7	109.267
S3	C2	H8	109.267	H4	C1	H5	108.046
H4	C1	H6	108.046	H5	C1	H6	108.158
H7	C2	H8	108.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.504
2	C	-0.449
3	S	-0.085
4	H	0.176
5	H	0.185
6	H	0.185
7	H	0.196
8	H	0.196
9	H	0.101

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

	x	y	z	Total
	-0.057	1.798	0.000	1.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.299	-0.202	0.000
y	-0.202	-28.028	0.000
z	0.000	0.000	-28.651

Traceless
	x	y	z
x	4.040	-0.202	0.000
y	-0.202	-1.553	0.000
z	0.000	0.000	-2.487

Polar
3z²-r²	-4.973
x²-y²	3.729
xy	-0.202
xz	0.000
yz	0.000

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

	x	y	z
x	6.194	0.789	0.000
y	0.789	5.828	0.000
z	0.000	0.000	4.462

<r²> (average value of r²) Å²

<r²>	82.865
(<r²>)^1/2	9.103

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-477.984628
Energy at 298.15K	-477.990961
HF Energy	-477.984628
Nuclear repulsion energy	107.323750

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3018	25.34
2	A	3158	2998	13.55
3	A	3148	2988	15.50
4	A	3107	2950	15.25
5	A	3077	2921	23.80
6	A	2732	2594	19.56
7	A	1529	1451	3.06
8	A	1521	1444	10.11
9	A	1508	1431	1.82
10	A	1438	1365	3.81
11	A	1332	1265	20.88
12	A	1298	1233	4.20
13	A	1143	1085	12.33
14	A	1088	1033	0.38
15	A	1009	958	7.14
16	A	888	843	9.39
17	A	749	711	2.41
18	A	680	646	3.91
19	A	328	312	2.86
20	A	268	255	1.72
21	A	220	209	20.55

Unscaled Zero Point Vibrational Energy (zpe) 16700.1 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 15853.4 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 B1B95/6-31G*

A	B	C
0.96857	0.17646	0.16174

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.633	-0.350	-0.054
C2	0.495	0.643	0.091
S3	-1.161	-0.098	-0.078
H4	2.597	0.163	0.012
H5	1.602	-1.104	0.736
H6	1.580	-0.867	-1.014
H7	0.553	1.178	1.041
H8	0.535	1.395	-0.700
H9	-1.053	-0.950	0.957

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5169	2.8059	1.0942	1.0930	1.0914	2.1677	2.1596	2.9322
C2	1.5169		1.8228	2.1576	2.1661	2.1630	1.0918	1.0923	2.3836
S3	2.8059	1.8228		3.7689	3.0516	2.9973	2.4132	2.3440	1.3443
H4	1.0942	2.1576	3.7689		1.7665	1.7739	2.5034	2.5048	3.9317
H5	1.0930	2.1661	3.0516	1.7665		1.7665	2.5295	3.0729	2.6691
H6	1.0914	2.1630	2.9973	1.7739	1.7665		3.0756	2.5108	3.2903
H7	2.1677	1.0918	2.4132	2.5034	2.5295	3.0756		1.7549	2.6673
H8	2.1596	1.0923	2.3440	2.5048	3.0729	2.5108	1.7549		3.2806
H9	2.9322	2.3836	1.3443	3.9317	2.6691	3.2903	2.6673	3.2806

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.002	C1	C2	H7	111.354
C1	C2	H8	110.673	C2	C1	H4	110.403
C2	C1	H5	111.146	C2	C1	H6	110.996
C2	S3	H9	96.463	S3	C2	H7	109.201
S3	C2	H8	104.231	H4	C1	H5	107.738
H4	C1	H6	108.512	H5	C1	H6	107.929
H7	C2	H8	106.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	C	-0.464
3	S	-0.082
4	H	0.170
5	H	0.167
6	H	0.186
7	H	0.199
8	H	0.203
9	H	0.102

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

	x	y	z	Total
	1.647	0.055	0.806	1.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.910	1.382	-0.832
y	1.382	-26.648	-1.708
z	-0.832	-1.708	-26.733

Traceless
	x	y	z
x	-2.219	1.382	-0.832
y	1.382	1.174	-1.708
z	-0.832	-1.708	1.045

Polar
3z²-r²	2.091
x²-y²	-2.262
xy	1.382
xz	-0.832
yz	-1.708

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

	x	y	z
x	6.645	0.434	0.030
y	0.434	5.082	-0.321
z	0.030	-0.321	4.864

<r²> (average value of r²) Å²

<r²>	83.524
(<r²>)^1/2	9.139

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH3CH2SH (ethanethiol)

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)