All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at B2PLYP=FULLultrafine/3-21G*

	hartrees
Energy at 0K	-475.433366
Energy at 298.15K
HF Energy	-475.326031
Nuclear repulsion energy	106.756140

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/3-21G*

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'	3152	3152	19.72
2	A'	3104	3104	17.15
3	A'	3083	3083	14.26
4	A'	2727	2727	15.77
5	A'	1591	1591	4.27
6	A'	1569	1569	5.56
7	A'	1486	1486	7.22
8	A'	1362	1362	32.43
9	A'	1145	1145	3.06
10	A'	1002	1002	5.14
11	A'	884	884	1.80
12	A'	669	669	1.26
13	A'	317	317	2.77
14	A"	3168	3168	26.06
15	A"	3143	3143	0.02
16	A"	1583	1583	9.46
17	A"	1332	1332	0.80
18	A"	1100	1100	0.06
19	A"	829	829	5.98
20	A"	258	258	1.87
21	A"	194	194	21.43

Unscaled Zero Point Vibrational Energy (zpe) 16848.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16848.4 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/3-21G*

A	B	C
0.94205	0.17946	0.15984

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.535	0.683	0.000
C2	0.000	0.838	0.000
S3	-0.766	-0.838	0.000
H4	2.007	1.669	0.000
H5	1.866	0.138	0.888
H6	1.866	0.138	-0.888
H7	-0.322	1.384	0.889
H8	-0.322	1.384	-0.889
H9	-2.045	-0.430	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5426	2.7579	1.0934	1.0928	1.0928	2.1746	2.1746	3.7490
C2	1.5426		1.8433	2.1720	2.1816	2.1816	1.0913	1.0913	2.4067
S3	2.7579	1.8433		3.7382	2.9438	2.9438	2.4338	2.4338	1.3428
H4	1.0934	2.1720	3.7382		1.7752	1.7752	2.5091	2.5091	4.5636
H5	1.0928	2.1816	2.9438	1.7752		1.7754	2.5173	3.0811	4.0504
H6	1.0928	2.1816	2.9438	1.7752	1.7754		3.0811	2.5173	4.0504
H7	2.1746	1.0913	2.4338	2.5091	2.5173	3.0811		1.7779	2.6550
H8	2.1746	1.0913	2.4338	2.5091	3.0811	2.5173	1.7779		2.6550
H9	3.7490	2.4067	1.3428	4.5636	4.0504	4.0504	2.6550	2.6550

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.758		C1	C2	H7	110.117
C1	C2	H8	110.117		C2	C1	H4	109.798
C2	C1	H5	110.585		C2	C1	H6	110.585
C2	S3	H9	96.862		S3	C2	H7	109.373
S3	C2	H8	109.373		H4	C1	H5	108.586
H4	C1	H6	108.586		H5	C1	H6	108.647
H7	C2	H8	109.086

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/3-21G*

	hartrees
Energy at 0K	-475.434268
Energy at 298.15K
HF Energy	-475.326777
Nuclear repulsion energy	106.563712

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/3-21G*

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	3168	3168	22.88	8.94	0.75	0.86
2	A	3147	3147	9.05	75.69	0.74	0.85
3	A	3136	3136	16.90	90.38	0.66	0.80
4	A	3103	3103	10.68	91.39	0.16	0.28
5	A	3076	3076	18.29	101.79	0.04	0.09
6	A	2724	2724	13.73	98.28	0.36	0.53
7	A	1587	1587	3.71	15.89	0.73	0.85
8	A	1580	1580	10.74	21.79	0.75	0.86
9	A	1559	1559	4.52	21.25	0.74	0.85
10	A	1485	1485	5.76	4.93	0.67	0.80
11	A	1364	1364	14.16	3.20	0.74	0.85
12	A	1341	1341	4.33	12.24	0.75	0.86
13	A	1171	1171	10.91	12.73	0.75	0.86
14	A	1102	1102	2.24	5.56	0.51	0.68
15	A	982	982	5.42	5.28	0.65	0.79
16	A	921	921	10.96	6.23	0.75	0.86
17	A	769	769	2.77	3.02	0.52	0.69
18	A	656	656	4.04	16.24	0.29	0.45
19	A	341	341	1.47	1.67	0.47	0.64
20	A	266	266	3.56	1.21	0.72	0.84
21	A	226	226	20.12	8.55	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16852.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16852.3 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 B2PLYP=FULLultrafine/3-21G*

A	B	C
0.94610	0.17405	0.15932

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.359	-0.053
C2	0.499	0.658	0.089
S3	-1.169	-0.103	-0.080
H4	2.612	0.152	0.013
H5	1.598	-1.107	0.743
H6	1.582	-0.873	-1.014
H7	0.559	1.188	1.042
H8	0.549	1.401	-0.711
H9	-1.063	-0.916	0.984

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5399	2.8272	1.0947	1.0936	1.0919	2.1843	2.1760	2.9542
C2	1.5399		1.8408	2.1750	2.1802	2.1756	1.0916	1.0927	2.3913
S3	2.8272	1.8408		3.7913	3.0568	3.0054	2.4307	2.3687	1.3430
H4	1.0947	2.1750	3.7913		1.7738	1.7798	2.5193	2.5188	3.9489
H5	1.0936	2.1802	3.0568	1.7738		1.7725	2.5367	3.0833	2.6792
H6	1.0919	2.1756	3.0054	1.7798	1.7725		3.0849	2.5162	3.3147
H7	2.1843	1.0916	2.4307	2.5193	2.5367	3.0849		1.7651	2.6572
H8	2.1760	1.0927	2.3687	2.5188	3.0833	2.5162	1.7651		3.2923
H9	2.9542	2.3913	1.3430	3.9489	2.6792	3.3147	2.6572	3.2923

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.200		C1	C2	H7	111.061
C1	C2	H8	110.343		C2	C1	H4	110.138
C2	C1	H5	110.617		C2	C1	H6	110.352
C2	S3	H9	96.107		S3	C2	H7	109.301
S3	C2	H8	104.812		H4	C1	H5	108.308
H4	C1	H6	108.972		H5	C1	H6	108.397
H7	C2	H8	107.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability