All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-477.794553
Energy at 298.15K
HF Energy	-477.639615
Nuclear repulsion energy	106.771138

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/daug-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'	3135	3135	23.46
2	A'	3083	3083	21.34
3	A'	3055	3055	20.84
4	A'	2702	2702	3.78
5	A'	1490	1490	2.20
6	A'	1474	1474	2.46
7	A'	1400	1400	3.63
8	A'	1289	1289	32.42
9	A'	1111	1111	0.98
10	A'	999	999	3.83
11	A'	855	855	0.87
12	A'	670	670	1.97
13	A'	305	305	2.11
14	A"	3150	3150	24.57
15	A"	3128	3128	1.44
16	A"	1480	1480	8.59
17	A"	1263	1263	0.36
18	A"	1041	1041	0.46
19	A"	786	786	2.86
20	A"	253	253	0.83
21	A"	170	170	13.59

Unscaled Zero Point Vibrational Energy (zpe) 16418.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16418.4 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/daug-cc-pVDZ

A	B	C
0.94732	0.17962	0.16016

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.699	0.000
C2	0.000	0.838	0.000
S3	-0.757	-0.846	0.000
H4	1.987	1.692	0.000
H5	1.867	0.157	0.889
H6	1.867	0.157	-0.889
H7	-0.337	1.379	0.892
H8	-0.337	1.379	-0.892
H9	-2.050	-0.449	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5265	2.7520	1.0979	1.0974	1.0974	2.1697	2.1697	3.7501
C2	1.5265		1.8467	2.1630	2.1770	2.1770	1.0959	1.0959	2.4206
S3	2.7520	1.8467		3.7384	2.9469	2.9469	2.4333	2.4333	1.3521
H4	1.0979	2.1630	3.7384		1.7781	1.7781	2.5093	2.5093	4.5699
H5	1.0974	2.1770	2.9469	1.7781		1.7790	2.5197	3.0857	4.0619
H6	1.0974	2.1770	2.9469	1.7781	1.7790		3.0857	2.5197	4.0619
H7	2.1697	1.0959	2.4333	2.5093	2.5197	3.0857		1.7836	2.6588
H8	2.1697	1.0959	2.4333	2.5093	3.0857	2.5197	1.7836		2.6588
H9	3.7501	2.4206	1.3521	4.5699	4.0619	4.0619	2.6588	2.6588

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.972		C1	C2	H7	110.578
C1	C2	H8	110.578		C2	C1	H4	109.934
C2	C1	H5	111.071		C2	C1	H6	111.071
C2	S3	H9	97.138		S3	C2	H7	108.877
S3	C2	H8	108.877		H4	C1	H5	108.186
H4	C1	H6	108.186		H5	C1	H6	108.293
H7	C2	H8	108.922

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

	hartrees
Energy at 0K	-477.795329
Energy at 298.15K
HF Energy	-477.640296
Nuclear repulsion energy	106.513686

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/daug-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	3151	3151	26.56	10.52	0.75	0.85
2	A	3130	3130	5.24	85.08	0.75	0.86
3	A	3121	3121	25.50	94.26	0.66	0.80
4	A	3083	3083	14.15	130.26	0.09	0.16
5	A	3047	3047	26.44	197.40	0.03	0.07
6	A	2694	2694	3.63	120.75	0.19	0.33
7	A	1484	1484	2.26	2.72	0.75	0.86
8	A	1478	1478	9.37	5.21	0.74	0.85
9	A	1460	1460	0.94	7.58	0.70	0.82
10	A	1398	1398	3.97	0.56	0.74	0.85
11	A	1297	1297	20.49	2.70	0.30	0.46
12	A	1275	1275	3.51	1.61	0.73	0.85
13	A	1117	1117	5.49	3.74	0.27	0.42
14	A	1069	1069	0.57	4.43	0.19	0.32
15	A	990	990	6.75	3.85	0.74	0.85
16	A	867	867	5.03	1.74	0.26	0.42
17	A	732	732	1.37	2.87	0.20	0.34
18	A	657	657	4.11	15.51	0.19	0.32
19	A	328	328	0.98	1.55	0.20	0.33
20	A	256	256	1.01	0.12	0.34	0.50
21	A	203	203	13.20	0.62	0.52	0.69

Unscaled Zero Point Vibrational Energy (zpe) 16418.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16418.2 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/daug-cc-pVDZ

A	B	C
0.95634	0.17340	0.15922

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

Geometric Data calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.354	-0.053
C2	0.505	0.647	0.091
S3	-1.171	-0.100	-0.082
H4	2.614	0.162	0.017
H5	1.607	-1.111	0.741
H6	1.594	-0.872	-1.019
H7	0.557	1.178	1.048
H8	0.545	1.401	-0.706
H9	-1.093	-0.911	0.998

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.8281	1.0996	1.0978	1.0965	2.1789	2.1727	2.9859
C2	1.5250		1.8428	2.1658	2.1746	2.1731	1.0962	1.0974	2.4094
S3	2.8281	1.8428		3.7953	3.0686	3.0189	2.4282	2.3633	1.3529
H4	1.0996	2.1658	3.7953		1.7773	1.7836	2.5160	2.5184	3.9822
H5	1.0978	2.1746	3.0686	1.7773		1.7763	2.5370	3.0877	2.7195
H6	1.0965	2.1731	3.0189	1.7836	1.7763		3.0900	2.5228	3.3593
H7	2.1789	1.0962	2.4282	2.5160	2.5370	3.0900		1.7682	2.6628
H8	2.1727	1.0974	2.3633	2.5184	3.0877	2.5228	1.7682		3.3063
H9	2.9859	2.4094	1.3529	3.9822	2.7195	3.3593	2.6628	3.3063

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.900		C1	C2	H7	111.405
C1	C2	H8	110.841		C2	C1	H4	110.168
C2	C1	H5	110.972		C2	C1	H6	110.930
C2	S3	H9	96.668		S3	C2	H7	108.748
S3	C2	H8	104.096		H4	C1	H5	107.964
H4	C1	H6	108.618		H5	C1	H6	108.093
H7	C2	H8	107.421

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability