All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at B2PLYP=FULLultrafine/TZVP

	hartrees
Energy at 0K	-477.827287
Energy at 298.15K
HF Energy	-477.661009
Nuclear repulsion energy	107.138796

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/TZVP

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'	3136	3136	25.55
2	A'	3090	3090	22.31
3	A'	3064	3064	21.00
4	A'	2708	2708	9.05
5	A'	1520	1520	2.23
6	A'	1509	1509	2.43
7	A'	1438	1438	4.48
8	A'	1329	1329	41.12
9	A'	1125	1125	1.64
10	A'	1006	1006	2.78
11	A'	870	870	1.81
12	A'	677	677	1.46
13	A'	307	307	2.50
14	A"	3153	3153	30.33
15	A"	3130	3130	0.73
16	A"	1508	1508	9.42
17	A"	1286	1286	0.79
18	A"	1061	1061	0.77
19	A"	804	804	2.77
20	A"	263	263	1.13
21	A"	172	172	19.78

Unscaled Zero Point Vibrational Energy (zpe) 16577.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16577.7 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 B2PLYP=FULLultrafine/TZVP

A	B	C
0.95807	0.18029	0.16085

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

Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.702	0.000
C2	0.000	0.835	0.000
S3	-0.755	-0.846	0.000
H4	1.977	1.689	0.000
H5	1.863	0.166	0.883
H6	1.863	0.166	-0.883
H7	-0.334	1.373	0.884
H8	-0.334	1.373	-0.884
H9	-2.040	-0.447	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5209	2.7478	1.0902	1.0896	1.0896	2.1572	2.1572	3.7355
C2	1.5209		1.8432	2.1533	2.1674	2.1674	1.0879	1.0879	2.4089
S3	2.7478	1.8432		3.7272	2.9426	2.9426	2.4259	2.4259	1.3451
H4	1.0902	2.1533	3.7272		1.7643	1.7643	2.4946	2.4946	4.5488
H5	1.0896	2.1674	2.9426	1.7643		1.7655	2.5070	3.0673	4.0478
H6	1.0896	2.1674	2.9426	1.7643	1.7655		3.0673	2.5070	4.0478
H7	2.1572	1.0879	2.4259	2.4946	2.5070	3.0673		1.7689	2.6460
H8	2.1572	1.0879	2.4259	2.4946	3.0673	2.5070	1.7689		2.6460
H9	3.7355	2.4089	1.3451	4.5488	4.0478	4.0478	2.6460	2.6460

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	109.157		C1	C2	H7	110.460
C1	C2	H8	110.460		C2	C1	H4	110.015
C2	C1	H5	111.175		C2	C1	H6	111.175
C2	S3	H9	96.907		S3	C2	H7	108.975
S3	C2	H8	108.975		H4	C1	H5	108.070
H4	C1	H6	108.070		H5	C1	H6	108.224
H7	C2	H8	108.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/TZVP

	hartrees
Energy at 0K	-477.828248
Energy at 298.15K
HF Energy	-477.661692
Nuclear repulsion energy	106.911475

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/TZVP

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	3154	3154	29.55	8.34	0.75	0.86
2	A	3133	3133	6.39	98.18	0.75	0.86
3	A	3122	3122	27.40	95.73	0.65	0.79
4	A	3091	3091	14.37	128.72	0.12	0.22
5	A	3056	3056	25.97	165.52	0.04	0.07
6	A	2703	2703	8.42	121.70	0.29	0.45
7	A	1514	1514	3.36	6.81	0.75	0.86
8	A	1507	1507	9.19	10.05	0.74	0.85
9	A	1494	1494	1.30	15.21	0.75	0.85
10	A	1436	1436	3.65	1.87	0.72	0.84
11	A	1334	1334	23.17	1.84	0.72	0.84
12	A	1297	1297	2.40	6.45	0.71	0.83
13	A	1137	1137	8.39	5.41	0.74	0.85
14	A	1081	1081	0.26	4.63	0.34	0.50
15	A	998	998	6.82	6.50	0.73	0.85
16	A	884	884	6.97	1.77	0.65	0.79
17	A	751	751	1.81	2.64	0.30	0.47
18	A	664	664	3.79	14.94	0.29	0.45
19	A	332	332	2.03	1.37	0.53	0.69
20	A	270	270	1.75	0.46	0.57	0.73
21	A	212	212	17.56	5.38	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16584.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16584.4 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 B2PLYP=FULLultrafine/TZVP

A	B	C
0.96610	0.17441	0.15999

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

Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.352	-0.054
C2	0.504	0.646	0.091
S3	-1.169	-0.098	-0.079
H4	2.604	0.158	0.009
H5	1.608	-1.102	0.736
H6	1.585	-0.870	-1.010
H7	0.560	1.173	1.041
H8	0.543	1.394	-0.699
H9	-1.067	-0.937	0.968

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5196	2.8218	1.0918	1.0902	1.0888	2.1667	2.1613	2.9532
C2	1.5196		1.8391	2.1577	2.1658	2.1632	1.0882	1.0890	2.3965
S3	2.8218	1.8391		3.7832	3.0637	3.0083	2.4209	2.3545	1.3456
H4	1.0918	2.1577	3.7832		1.7635	1.7701	2.5053	2.5056	3.9496
H5	1.0902	2.1658	3.0637	1.7635		1.7619	2.5236	3.0704	2.6904
H6	1.0888	2.1632	3.0083	1.7701	1.7619		3.0715	2.5121	3.3097
H7	2.1667	1.0882	2.4209	2.5053	2.5236	3.0715		1.7543	2.6654
H8	2.1613	1.0890	2.3545	2.5056	3.0704	2.5121	1.7543		3.2874
H9	2.9532	2.3965	1.3456	3.9496	2.6904	3.3097	2.6654	3.2874

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.969		C1	C2	H7	111.293
C1	C2	H8	110.817		C2	C1	H4	110.358
C2	C1	H5	111.104		C2	C1	H6	110.972
C2	S3	H9	96.384		S3	C2	H7	108.867
S3	C2	H8	104.097		H4	C1	H5	107.845
H4	C1	H6	108.532		H5	C1	H6	107.918
H7	C2	H8	107.373

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability