All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

	hartrees
Energy at 0K	-477.794559
Energy at 298.15K
HF Energy	-477.639620
Nuclear repulsion energy	106.771054

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=FULL/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	23.53
2	A'	3084	3084	21.30
3	A'	3055	3055	20.87
4	A'	2700	2700	3.78
5	A'	1490	1490	2.19
6	A'	1473	1473	2.43
7	A'	1401	1401	3.62
8	A'	1289	1289	32.47
9	A'	1111	1111	0.97
10	A'	999	999	3.82
11	A'	854	854	0.88
12	A'	671	671	1.96
13	A'	305	305	2.12
14	A"	3151	3151	24.53
15	A"	3129	3129	1.58
16	A"	1481	1481	8.56
17	A"	1263	1263	0.36
18	A"	1041	1041	0.46
19	A"	786	786	2.85
20	A"	252	252	0.60
21	A"	155	155	13.80

Unscaled Zero Point Vibrational Energy (zpe) 16412.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16412.4 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=FULL/daug-cc-pVDZ

A	B	C
0.94726	0.17962	0.16017

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

Geometric Data calculated at B2PLYP=FULL/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		1.5266	2.7520	1.0979	1.0974	1.0974	2.1697	2.1697	3.7500
C2	1.5266		1.8467	2.1630	2.1770	2.1770	1.0959	1.0959	2.4205
S3	2.7520	1.8467		3.7384	2.9469	2.9469	2.4333	2.4333	1.3522
H4	1.0979	2.1630	3.7384		1.7781	1.7781	2.5094	2.5094	4.5698
H5	1.0974	2.1770	2.9469	1.7781		1.7790	2.5197	3.0858	4.0619
H6	1.0974	2.1770	2.9469	1.7781	1.7790		3.0858	2.5197	4.0619
H7	2.1697	1.0959	2.4333	2.5094	2.5197	3.0858		1.7836	2.6587
H8	2.1697	1.0959	2.4333	2.5094	3.0858	2.5197	1.7836		2.6587
H9	3.7500	2.4205	1.3522	4.5698	4.0619	4.0619	2.6587	2.6587

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.967		C1	C2	H7	110.577
C1	C2	H8	110.577		C2	C1	H4	109.936
C2	C1	H5	111.075		C2	C1	H6	111.075
C2	S3	H9	97.131		S3	C2	H7	108.876
S3	C2	H8	108.876		H4	C1	H5	108.181
H4	C1	H6	108.181		H5	C1	H6	108.295
H7	C2	H8	108.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-477.795333
Energy at 298.15K
HF Energy	-477.640298
Nuclear repulsion energy	106.515988

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=FULL/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	26.55	12.61	0.75	0.86
2	A	3131	3131	5.22	73.13	0.74	0.85
3	A	3122	3122	25.51	177.15	0.53	0.69
4	A	3083	3083	14.19	126.77	0.08	0.15
5	A	3048	3048	26.41	93.33	0.11	0.19
6	A	2697	2697	3.64	126.22	0.16	0.28
7	A	1484	1484	2.24	2.92	0.40	0.57
8	A	1478	1478	9.40	5.36	0.75	0.86
9	A	1460	1460	0.94	4.49	0.67	0.80
10	A	1398	1398	3.97	3.52	0.55	0.71
11	A	1297	1297	20.23	4.15	0.46	0.63
12	A	1275	1275	3.76	8.02	0.41	0.58
13	A	1117	1117	5.49	5.24	0.20	0.33
14	A	1069	1069	0.59	2.66	0.23	0.37
15	A	990	990	6.70	4.00	0.72	0.83
16	A	867	867	5.05	2.89	0.19	0.31
17	A	733	733	1.36	11.91	0.56	0.72
18	A	657	657	4.12	19.62	0.20	0.33
19	A	328	328	0.98	3.50	0.25	0.40
20	A	258	258	1.27	0.97	0.32	0.49
21	A	209	209	12.91	0.39	0.57	0.73

Unscaled Zero Point Vibrational Energy (zpe) 16425.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16425.5 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=FULL/daug-cc-pVDZ

A	B	C
0.95617	0.17344	0.15923

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

Geometric Data calculated at B2PLYP=FULL/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	-0.081
H4	2.614	0.161	0.017
H5	1.607	-1.111	0.741
H6	1.593	-0.871	-1.019
H7	0.557	1.178	1.049
H8	0.545	1.402	-0.705
H9	-1.089	-0.917	0.994

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.8280	1.0996	1.0978	1.0965	2.1788	2.1727	2.9823
C2	1.5250		1.8428	2.1658	2.1745	2.1732	1.0962	1.0974	2.4090
S3	2.8280	1.8428		3.7953	3.0680	3.0190	2.4283	2.3634	1.3530
H4	1.0996	2.1658	3.7953		1.7773	1.7837	2.5158	2.5185	3.9792
H5	1.0978	2.1745	3.0680	1.7773		1.7763	2.5368	3.0875	2.7148
H6	1.0965	2.1732	3.0190	1.7837	1.7763		3.0900	2.5226	3.3545
H7	2.1788	1.0962	2.4283	2.5158	2.5368	3.0900		1.7683	2.6648
H8	2.1727	1.0974	2.3634	2.5185	3.0875	2.5226	1.7683		3.3063
H9	2.9823	2.4090	1.3530	3.9792	2.7148	3.3545	2.6648	3.3063

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.892		C1	C2	H7	111.399
C1	C2	H8	110.839		C2	C1	H4	110.168
C2	C1	H5	110.959		C2	C1	H6	110.933
C2	S3	H9	96.643		S3	C2	H7	108.752
S3	C2	H8	104.102		H4	C1	H5	107.966
H4	C1	H6	108.624		H5	C1	H6	108.097
H7	C2	H8	107.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability