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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-89.908048
Energy at 298.15K	-89.914224
HF Energy	-89.908048
Nuclear repulsion energy	63.973542

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3013	39.00
2	A'	3094	2974	25.07
3	A'	3047	2929	28.17
4	A'	2494	2398	42.84
5	A'	1527	1468	7.03
6	A'	1507	1449	3.25
7	A'	1445	1389	16.05
8	A'	1324	1273	36.45
9	A'	1119	1076	2.68
10	A'	1014	974	9.80
11	A'	840	807	2.92
12	A'	620	596	3.17
13	A'	301	289	4.58
14	A"	3172	3049	55.90
15	A"	3140	3018	6.54
16	A"	1516	1457	13.40
17	A"	1281	1231	1.95
18	A"	1060	1019	0.00
19	A"	807	776	10.71
20	A"	250	240	1.22
21	A"	171	165	28.13

Unscaled Zero Point Vibrational Energy (zpe) 16431.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15794.0 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 B3LYP/LANL2DZ

A	B	C
0.92321	0.17214	0.15355

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.530	0.743	0.000
C2	0.000	0.872	0.000
S3	-0.759	-0.883	0.000
H4	1.989	1.740	0.000
H5	1.882	0.206	0.889
H6	1.882	0.206	-0.889
H7	-0.353	1.396	0.893
H8	-0.353	1.396	-0.893
H9	-2.085	-0.498	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5351	2.8072	1.0981	1.0965	1.0965	2.1837	2.1837	3.8214
C2	1.5351		1.9119	2.1705	2.1852	2.1852	1.0939	1.0939	2.4945
S3	2.8072	1.9119		3.7990	2.9916	2.9916	2.4811	2.4811	1.3807
H4	1.0981	2.1705	3.7990		1.7762	1.7762	2.5302	2.5302	4.6482
H5	1.0965	2.1852	2.9916	1.7762		1.7777	2.5321	3.0961	4.1255
H6	1.0965	2.1852	2.9916	1.7762	1.7777		3.0961	2.5321	4.1255
H7	2.1837	1.0939	2.4811	2.5302	2.5321	3.0961		1.7857	2.7171
H8	2.1837	1.0939	2.4811	2.5302	3.0961	2.5321	1.7857		2.7171
H9	3.8214	2.4945	1.3807	4.6482	4.1255	4.1255	2.7171	2.7171

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.561	C1	C2	H7	111.216
C1	C2	H8	111.216	C2	C1	H4	109.923
C2	C1	H5	111.179	C2	C1	H6	111.179
C2	S3	H9	97.187	S3	C2	H7	108.162
S3	C2	H8	108.162	H4	C1	H5	108.068
H4	C1	H6	108.068	H5	C1	H6	108.312
H7	C2	H8	109.420

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.578
2	C	-0.565
3	S	-0.051
4	H	0.206
5	H	0.218
6	H	0.218
7	H	0.239
8	H	0.239
9	H	0.074

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

	x	y	z	Total
	-0.070	2.004	0.000	2.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.764	-0.109	0.000
y	-0.109	-27.723	0.000
z	0.000	0.000	-28.072

Traceless
	x	y	z
x	4.134	-0.109	0.000
y	-0.109	-1.805	0.000
z	0.000	0.000	-2.329

Polar
3z²-r²	-4.658
x²-y²	3.959
xy	-0.109
xz	0.000
yz	0.000

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

	x	y	z
x	6.329	1.008	0.000
y	1.008	6.180	0.000
z	0.000	0.000	3.375

<r²> (average value of r²) Å²

<r²>	72.674
(<r²>)^1/2	8.525

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-89.908876
Energy at 298.15K	-89.915124
HF Energy	-89.908876
Nuclear repulsion energy	64.053929

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3050	41.31
2	A	3141	3020	10.96
3	A	3123	3002	48.60
4	A	3097	2976	16.70
5	A	3038	2920	31.39
6	A	2499	2402	36.68
7	A	1523	1464	7.75
8	A	1513	1454	15.73
9	A	1502	1444	4.34
10	A	1442	1386	11.58
11	A	1325	1274	15.42
12	A	1286	1236	4.24
13	A	1129	1085	9.96
14	A	1080	1038	1.02
15	A	1005	966	15.40
16	A	865	831	13.09
17	A	747	718	3.63
18	A	611	588	6.17
19	A	322	309	1.82
20	A	255	245	1.37
21	A	210	201	25.21

Unscaled Zero Point Vibrational Energy (zpe) 16441.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15803.3 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 B3LYP/LANL2DZ

A	B	C
0.93120	0.16630	0.15262

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.671	-0.366	-0.056
C2	0.541	0.662	0.094
S3	-1.201	-0.096	-0.082
H4	2.649	0.134	-0.002
H5	1.634	-1.119	0.742
H6	1.602	-0.886	-1.018
H7	0.588	1.179	1.057
H8	0.576	1.413	-0.701
H9	-1.110	-0.951	0.998

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5348	2.8846	1.0996	1.0975	1.0958	2.1907	2.1861	3.0310
C2	1.5348		1.9080	2.1750	2.1873	2.1814	1.0940	1.0944	2.4789
S3	2.8846	1.9080		3.8574	3.1237	3.0588	2.4742	2.4123	1.3801
H4	1.0996	2.1750	3.8574		1.7761	1.7798	2.5423	2.5337	4.0382
H5	1.0975	2.1873	3.1237	1.7761		1.7754	2.5442	3.1000	2.7606
H6	1.0958	2.1814	3.0588	1.7798	1.7754		3.0982	2.5371	3.3800
H7	2.1907	1.0940	2.4742	2.5423	2.5442	3.0982		1.7741	2.7241
H8	2.1861	1.0944	2.4123	2.5337	3.1000	2.5371	1.7741		3.3643
H9	3.0310	2.4789	1.3801	4.0382	2.7606	3.3800	2.7241	3.3643

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.383	C1	C2	H7	111.791
C1	C2	H8	111.399	C2	C1	H4	110.202
C2	C1	H5	111.303	C2	C1	H6	110.934
C2	S3	H9	96.538	S3	C2	H7	107.916
S3	C2	H8	103.586	H4	C1	H5	107.873
H4	C1	H6	108.329	H5	C1	H6	108.088
H7	C2	H8	108.327

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.564
2	C	-0.581
3	S	-0.037
4	H	0.202
5	H	0.202
6	H	0.221
7	H	0.242
8	H	0.245
9	H	0.069

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

	x	y	z	Total
	1.882	0.017	0.908	2.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.586	1.518	-1.049
y	1.518	-26.201	-1.600
z	-1.049	-1.600	-26.252

Traceless
	x	y	z
x	-2.359	1.518	-1.049
y	1.518	1.218	-1.600
z	-1.049	-1.600	1.141

Polar
3z²-r²	2.282
x²-y²	-2.385
xy	1.518
xz	-1.049
yz	-1.600

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

	x	y	z
x	6.773	0.852	0.272
y	0.852	4.651	-0.766
z	0.272	-0.766	4.514

<r²> (average value of r²) Å²

<r²>	72.335
(<r²>)^1/2	8.505

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)