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 PBEPBEultrafine/Def2TZVPP

	hartrees
Energy at 0K	-477.767245
Energy at 298.15K
HF Energy	-477.767245
Nuclear repulsion energy	107.061990

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 PBEPBEultrafine/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3045	19.34
2	A'	2988	2988	21.96
3	A'	2973	2973	18.89
4	A'	2616	2616	4.51
5	A'	1452	1452	2.78
6	A'	1436	1436	2.59
7	A'	1362	1362	4.70
8	A'	1246	1246	29.25
9	A'	1080	1080	1.01
10	A'	972	972	4.13
11	A'	830	830	0.55
12	A'	659	659	1.00
13	A'	291	291	2.07
14	A"	3055	3055	24.94
15	A"	3028	3028	0.10
16	A"	1441	1441	9.95
17	A"	1225	1225	0.63
18	A"	1006	1006	0.51
19	A"	766	766	4.04
20	A"	244	244	0.61
21	A"	155	155	14.50

Unscaled Zero Point Vibrational Energy (zpe) 15935.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15935.7 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 PBEPBEultrafine/Def2TZVPP

A	B	C
0.94801	0.18121	0.16144

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

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.689	0.000
C2	0.000	0.834	0.000
S3	-0.757	-0.839	0.000
H4	1.993	1.680	0.000
H5	1.865	0.145	0.889
H6	1.865	0.145	-0.889
H7	-0.337	1.378	0.892
H8	-0.337	1.378	-0.892
H9	-2.048	-0.435	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5244	2.7397	1.0990	1.0987	1.0987	2.1702	2.1702	3.7383
C2	1.5244		1.8357	2.1650	2.1779	2.1779	1.0978	1.0978	2.4088
S3	2.7397	1.8357		3.7287	2.9381	2.9381	2.4263	2.4263	1.3530
H4	1.0990	2.1650	3.7287		1.7783	1.7783	2.5127	2.5127	4.5605
H5	1.0987	2.1779	2.9381	1.7783		1.7785	2.5239	3.0889	4.0544
H6	1.0987	2.1779	2.9381	1.7783	1.7785		3.0889	2.5239	4.0544
H7	2.1702	1.0978	2.4263	2.5127	2.5239	3.0889		1.7831	2.6474
H8	2.1702	1.0978	2.4263	2.5127	3.0889	2.5239	1.7831		2.6474
H9	3.7383	2.4088	1.3530	4.5605	4.0544	4.0544	2.6474	2.6474

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.893	C1	C2	H7	110.656
C1	C2	H8	110.656	C2	C1	H4	110.173
C2	C1	H5	111.214	C2	C1	H6	111.214
C2	S3	H9	96.960	S3	C2	H7	108.998
S3	C2	H8	108.998	H4	C1	H5	108.029
H4	C1	H6	108.029	H5	C1	H6	108.059
H7	C2	H8	108.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.244
2	C	-0.123
3	S	-0.201
4	H	0.082
5	H	0.094
6	H	0.094
7	H	0.101
8	H	0.101
9	H	0.099

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

	x	y	z	Total
	0.066	1.603	0.000	1.604
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.164	-0.240	0.000
y	-0.240	-28.235	0.000
z	0.000	0.000	-28.993

Traceless
	x	y	z
x	3.450	-0.240	0.000
y	-0.240	-1.156	0.000
z	0.000	0.000	-2.293

Polar
3z²-r²	-4.587
x²-y²	3.071
xy	-0.240
xz	0.000
yz	0.000

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

	x	y	z
x	7.666	0.967	0.000
y	0.967	7.207	0.000
z	0.000	0.000	5.558

<r²> (average value of r²) Å²

<r²>	83.781
(<r²>)^1/2	9.153

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/Def2TZVPP

	hartrees
Energy at 0K	-477.768256
Energy at 298.15K
HF Energy	-477.768256
Nuclear repulsion energy	106.755526

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 PBEPBEultrafine/Def2TZVPP

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	3058	3058	22.88	15.25	0.75	0.86
2	A	3035	3035	18.84	76.22	0.71	0.83
3	A	3025	3025	8.82	116.03	0.71	0.83
4	A	2989	2989	13.52	133.32	0.09	0.16
5	A	2965	2965	26.60	200.49	0.04	0.08
6	A	2614	2614	4.40	113.67	0.24	0.39
7	A	1447	1447	2.96	5.49	0.74	0.85
8	A	1437	1437	10.51	8.15	0.74	0.85
9	A	1423	1423	1.87	11.58	0.75	0.86
10	A	1358	1358	4.21	1.34	0.72	0.84
11	A	1255	1255	16.04	1.69	0.67	0.80
12	A	1236	1236	4.64	3.59	0.73	0.84
13	A	1085	1085	5.26	3.54	0.65	0.79
14	A	1034	1034	0.62	4.23	0.25	0.40
15	A	960	960	7.52	4.24	0.75	0.86
16	A	847	847	5.33	1.78	0.41	0.58
17	A	714	714	2.25	2.98	0.23	0.38
18	A	641	641	2.67	9.14	0.25	0.40
19	A	318	318	1.53	1.21	0.47	0.64
20	A	252	252	1.79	0.47	0.54	0.70
21	A	206	206	12.67	3.47	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 15948.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15948.9 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 PBEPBEultrafine/Def2TZVPP

A	B	C
0.96309	0.17419	0.16001

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

Geometric Data calculated at PBEPBEultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.645	-0.349	-0.053
C2	0.498	0.642	0.092
S3	-1.167	-0.100	-0.081
H4	2.614	0.170	0.012
H5	1.615	-1.106	0.742
H6	1.594	-0.872	-1.017
H7	0.549	1.182	1.047
H8	0.530	1.398	-0.705
H9	-1.080	-0.924	0.990

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5229	2.8230	1.1010	1.0990	1.0978	2.1807	2.1731	2.9735
C2	1.5229		1.8312	2.1695	2.1746	2.1741	1.0982	1.0993	2.3973
S3	2.8230	1.8312		3.7916	3.0710	3.0164	2.4209	2.3486	1.3536
H4	1.1010	2.1695	3.7916		1.7774	1.7842	2.5219	2.5233	3.9742
H5	1.0990	2.1746	3.0710	1.7774		1.7752	2.5426	3.0900	2.7124
H6	1.0978	2.1741	3.0164	1.7842	1.7752		3.0941	2.5275	3.3440
H7	2.1807	1.0982	2.4209	2.5219	2.5426	3.0941		1.7657	2.6624
H8	2.1731	1.0993	2.3486	2.5233	3.0900	2.5275	1.7657		3.2949
H9	2.9735	2.3973	1.3536	3.9742	2.7124	3.3440	2.6624	3.2949

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.319	C1	C2	H7	111.579
C1	C2	H8	110.902	C2	C1	H4	110.517
C2	C1	H5	111.043	C2	C1	H6	111.071
C2	S3	H9	96.503	S3	C2	H7	108.882
S3	C2	H8	103.706	H4	C1	H5	107.790
H4	C1	H6	108.475	H5	C1	H6	107.823
H7	C2	H8	106.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	-0.114
3	S	-0.199
4	H	0.079
5	H	0.076
6	H	0.090
7	H	0.101
8	H	0.101
9	H	0.095

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

	x	y	z	Total
	1.465	0.142	0.649	1.609
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.161	1.256	-0.626
y	1.256	-27.321	-1.624
z	-0.626	-1.624	-27.033

Traceless
	x	y	z
x	-1.983	1.256	-0.626
y	1.256	0.775	-1.624
z	-0.626	-1.624	1.208

Polar
3z²-r²	2.416
x²-y²	-1.839
xy	1.256
xz	-0.626
yz	-1.624

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

	x	y	z
x	8.353	0.373	0.032
y	0.373	6.310	-0.240
z	0.032	-0.240	5.963

<r²> (average value of r²) Å²

<r²>	84.551
(<r²>)^1/2	9.195

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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: PBEPBEultrafine/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)