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 B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-477.776414
Energy at 298.15K
HF Energy	-477.630636
Nuclear repulsion energy	106.796300

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 B2PLYP=FULLultrafine/cc-pVDZ

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'	3148	3016	20.37	88.49	0.69	0.82
2	A'	3084	2955	23.85	128.48	0.09	0.17
3	A'	3064	2936	20.88	121.72	0.01	0.02
4	A'	2713	2599	8.78	158.45	0.31	0.48
5	A'	1495	1432	1.80	7.54	0.74	0.85
6	A'	1484	1422	1.62	14.47	0.75	0.86
7	A'	1408	1349	2.31	2.58	0.75	0.86
8	A'	1298	1244	38.52	2.40	0.70	0.82
9	A'	1119	1072	1.42	7.32	0.49	0.66
10	A'	1008	966	3.36	5.17	0.75	0.86
11	A'	866	830	1.23	8.67	0.66	0.80
12	A'	679	650	1.45	17.32	0.26	0.42
13	A'	304	292	2.22	0.46	0.26	0.41
14	A"	3158	3026	30.39	8.69	0.75	0.86
15	A"	3133	3002	1.12	129.39	0.75	0.86
16	A"	1482	1420	7.32	13.86	0.75	0.86
17	A"	1270	1216	0.72	4.12	0.75	0.86
18	A"	1043	999	0.29	6.31	0.75	0.86
19	A"	794	761	3.23	0.20	0.75	0.86
20	A"	261	250	1.12	0.98	0.75	0.86
21	A"	182	174	17.29	11.73	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16496.5 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 15807.0 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.94843	0.17978	0.16034

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.699	0.000
C2	0.000	0.834	0.000
S3	-0.757	-0.846	0.000
H4	1.989	1.695	0.000
H5	1.869	0.156	0.891
H6	1.869	0.156	-0.891
H7	-0.339	1.380	0.892
H8	-0.339	1.380	-0.892
H9	-2.047	-0.439	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5252	2.7512	1.1006	1.1004	1.1004	2.1712	2.1712	3.7433
C2	1.5252		1.8427	2.1668	2.1784	2.1784	1.0997	1.0997	2.4105
S3	2.7512	1.8427		3.7408	2.9483	2.9483	2.4341	2.4341	1.3523
H4	1.1006	2.1668	3.7408		1.7821	1.7821	2.5129	2.5129	4.5647
H5	1.1004	2.1784	2.9483	1.7821		1.7818	2.5248	3.0909	4.0594
H6	1.1004	2.1784	2.9483	1.7821	1.7818		3.0909	2.5248	4.0594
H7	2.1712	1.0997	2.4341	2.5129	2.5248	3.0909		1.7843	2.6495
H8	2.1712	1.0997	2.4341	2.5129	3.0909	2.5248	1.7843		2.6495
H9	3.7433	2.4105	1.3523	4.5647	4.0594	4.0594	2.6495	2.6495

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.189	C1	C2	H7	110.575
C1	C2	H8	110.575	C2	C1	H4	110.167
C2	C1	H5	111.101	C2	C1	H6	111.101
C2	S3	H9	96.753	S3	C2	H7	109.011
S3	C2	H8	109.011	H4	C1	H5	108.126
H4	C1	H6	108.126	H5	C1	H6	108.109
H7	C2	H8	108.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	C	-0.152
3	S	-0.103
4	H	0.036
5	H	0.043
6	H	0.043
7	H	0.056
8	H	0.056
9	H	0.068

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

	x	y	z	Total
	-0.060	1.572	0.000	1.573
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.889	-0.169	-0.009
y	-0.169	-28.208	-0.009
z	-0.009	-0.009	-28.831

Traceless
	x	y	z
x	3.631	-0.169	-0.009
y	-0.169	-1.348	-0.009
z	-0.009	-0.009	-2.282

Polar
3z²-r²	-4.565
x²-y²	3.319
xy	-0.169
xz	-0.009
yz	-0.009

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

	x	y	z
x	6.655	0.823	0.001
y	0.823	6.127	0.001
z	0.001	0.001	4.369

<r²> (average value of r²) Å²

<r²>	84.092
(<r²>)^1/2	9.170

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVDZ

	hartrees
Energy at 0K	-477.777551
Energy at 298.15K
HF Energy	-477.631615
Nuclear repulsion energy	106.538587

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 B2PLYP=FULLultrafine/cc-pVDZ

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	3161	3029	26.24	16.66	0.75	0.86
2	A	3139	3008	16.07	85.44	0.73	0.84
3	A	3130	2999	13.37	122.13	0.71	0.83
4	A	3086	2957	17.55	130.50	0.09	0.17
5	A	3057	2929	25.55	135.75	0.04	0.08
6	A	2705	2592	8.46	121.20	0.30	0.46
7	A	1489	1427	2.05	8.53	0.75	0.85
8	A	1480	1419	8.40	13.52	0.75	0.85
9	A	1471	1409	0.74	15.09	0.75	0.86
10	A	1407	1348	1.74	2.77	0.75	0.86
11	A	1305	1250	23.34	1.91	0.74	0.85
12	A	1280	1227	3.44	5.85	0.75	0.86
13	A	1123	1076	6.24	7.21	0.73	0.84
14	A	1074	1029	0.68	5.39	0.41	0.58
15	A	997	956	6.14	5.78	0.75	0.86
16	A	874	838	5.97	3.47	0.70	0.82
17	A	740	709	1.67	3.31	0.37	0.54
18	A	664	636	3.76	12.54	0.25	0.40
19	A	331	317	1.85	1.84	0.54	0.70
20	A	269	258	2.14	1.00	0.65	0.79
21	A	218	209	16.02	10.09	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16499.5 cm^-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 15809.8 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 B2PLYP=FULLultrafine/cc-pVDZ

A	B	C
0.95780	0.17354	0.15940

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.352	-0.053
C2	0.502	0.645	0.091
S3	-1.170	-0.101	-0.081
H4	2.617	0.165	0.012
H5	1.613	-1.110	0.744
H6	1.593	-0.875	-1.019
H7	0.556	1.183	1.049
H8	0.538	1.402	-0.707
H9	-1.084	-0.913	0.997

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5241	2.8272	1.1023	1.1010	1.0995	2.1814	2.1749	2.9781
C2	1.5241		1.8386	2.1703	2.1774	2.1752	1.0999	1.1007	2.4007
S3	2.8272	1.8386		3.7976	3.0735	3.0185	2.4293	2.3596	1.3533
H4	1.1023	2.1703	3.7976		1.7805	1.7877	2.5217	2.5236	3.9784
H5	1.1010	2.1774	3.0735	1.7805		1.7792	2.5431	3.0939	2.7156
H6	1.0995	2.1752	3.0185	1.7877	1.7792		3.0960	2.5284	3.3510
H7	2.1814	1.0999	2.4293	2.5217	2.5431	3.0960		1.7698	2.6613
H8	2.1749	1.1007	2.3596	2.5236	3.0939	2.5284	1.7698		3.3009
H9	2.9781	2.4007	1.3533	3.9784	2.7156	3.3510	2.6613	3.3009

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.112	C1	C2	H7	111.445
C1	C2	H8	110.876	C2	C1	H4	110.414
C2	C1	H5	111.059	C2	C1	H6	110.971
C2	S3	H9	96.361	S3	C2	H7	108.914
S3	C2	H8	103.946	H4	C1	H5	107.817
H4	C1	H6	108.567	H5	C1	H6	107.902
H7	C2	H8	107.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)