All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

	hartrees
Energy at 0K	-477.793176
Energy at 298.15K
HF Energy	-477.638987
Nuclear repulsion energy	106.760013

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/aug-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'	3137	3018	22.62
2	A'	3086	2969	21.04
3	A'	3057	2942	20.61
4	A'	2701	2600	3.84
5	A'	1489	1433	2.09
6	A'	1478	1422	2.34
7	A'	1401	1349	3.51
8	A'	1291	1243	32.90
9	A'	1112	1070	0.99
10	A'	1000	963	3.82
11	A'	856	824	0.86
12	A'	671	645	1.96
13	A'	306	294	2.12
14	A"	3153	3034	23.73
15	A"	3131	3013	1.58
16	A"	1479	1423	8.41
17	A"	1264	1217	0.37
18	A"	1041	1002	0.47
19	A"	786	757	2.81
20	A"	253	243	0.82
21	A"	171	165	14.15

Unscaled Zero Point Vibrational Energy (zpe) 16431.5 cm^-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 15812.0 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 B2PLYP=FULLultrafine/aug-cc-pVDZ

A	B	C
0.94733	0.17958	0.16015

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-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	1.693	0.000
H5	1.867	0.158	0.890
H6	1.867	0.158	-0.890
H7	-0.338	1.379	0.892
H8	-0.338	1.379	-0.892
H9	-2.050	-0.450	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5265	2.7522	1.0984	1.0980	1.0980	2.1699	2.1699	3.7509
C2	1.5265		1.8466	2.1631	2.1775	2.1775	1.0963	1.0963	2.4214
S3	2.7522	1.8466		3.7389	2.9476	2.9476	2.4333	2.4333	1.3524
H4	1.0984	2.1631	3.7389		1.7789	1.7789	2.5095	2.5095	4.5709
H5	1.0980	2.1775	2.9476	1.7789		1.7801	2.5202	3.0866	4.0632
H6	1.0980	2.1775	2.9476	1.7789	1.7801		3.0866	2.5202	4.0632
H7	2.1699	1.0963	2.4333	2.5095	2.5202	3.0866		1.7841	2.6595
H8	2.1699	1.0963	2.4333	2.5095	3.0866	2.5202	1.7841		2.6595
H9	3.7509	2.4214	1.3524	4.5709	4.0632	4.0632	2.6595	2.6595

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.989		C1	C2	H7	110.580
C1	C2	H8	110.580		C2	C1	H4	109.915
C2	C1	H5	111.080		C2	C1	H6	111.080
C2	S3	H9	97.179		S3	C2	H7	108.868
S3	C2	H8	108.868		H4	C1	H5	108.178
H4	C1	H6	108.178		H5	C1	H6	108.312
H7	C2	H8	108.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-477.793935
Energy at 298.15K
HF Energy	-477.639626
Nuclear repulsion energy	106.507239

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/aug-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	3153	3034	25.91	10.21	0.75	0.86
2	A	3132	3014	4.45	84.80	0.75	0.86
3	A	3123	3005	25.20	92.15	0.67	0.80
4	A	3085	2969	14.20	130.94	0.08	0.15
5	A	3050	2935	26.02	190.52	0.04	0.07
6	A	2694	2592	3.70	118.86	0.20	0.33
7	A	1483	1427	2.21	2.77	0.75	0.86
8	A	1477	1421	9.25	5.11	0.74	0.85
9	A	1463	1408	0.89	7.37	0.70	0.82
10	A	1400	1347	3.82	0.50	0.75	0.86
11	A	1298	1249	20.66	2.56	0.36	0.53
12	A	1275	1227	3.62	1.60	0.74	0.85
13	A	1117	1075	5.45	3.57	0.29	0.45
14	A	1070	1030	0.61	4.41	0.20	0.33
15	A	991	954	6.71	3.93	0.74	0.85
16	A	867	834	4.99	1.83	0.27	0.43
17	A	734	707	1.36	2.80	0.21	0.35
18	A	657	632	4.13	15.36	0.20	0.33
19	A	329	317	1.02	1.45	0.22	0.36
20	A	258	248	1.03	0.13	0.28	0.44
21	A	204	196	13.47	0.62	0.49	0.66

Unscaled Zero Point Vibrational Energy (zpe) 16429.0 cm^-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 15809.7 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/aug-cc-pVDZ

A	B	C
0.95555	0.17345	0.15925

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-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	-1.170	-0.100	-0.082
H4	2.615	0.161	0.016
H5	1.607	-1.111	0.742
H6	1.592	-0.873	-1.019
H7	0.557	1.179	1.049
H8	0.544	1.401	-0.707
H9	-1.094	-0.912	0.998

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5250	2.8276	1.1001	1.0984	1.0971	2.1799	2.1733	2.9867
C2	1.5250		1.8427	2.1665	2.1753	2.1734	1.0967	1.0979	2.4106
S3	2.8276	1.8427		3.7955	3.0687	3.0177	2.4284	2.3627	1.3532
H4	1.1001	2.1665	3.7955		1.7782	1.7844	2.5179	2.5196	3.9839
H5	1.0984	2.1753	3.0687	1.7782		1.7770	2.5384	3.0889	2.7206
H6	1.0971	2.1734	3.0177	1.7844	1.7770		3.0912	2.5231	3.3592
H7	2.1799	1.0967	2.4284	2.5179	2.5384	3.0912		1.7693	2.6644
H8	2.1733	1.0979	2.3627	2.5196	3.0889	2.5231	1.7693		3.3072
H9	2.9867	2.4106	1.3532	3.9839	2.7206	3.3592	2.6644	3.3072

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.869		C1	C2	H7	111.451
C1	C2	H8	110.854		C2	C1	H4	110.188
C2	C1	H5	110.988		C2	C1	H6	110.913
C2	S3	H9	96.732		S3	C2	H7	108.745
S3	C2	H8	104.035		H4	C1	H5	107.967
H4	C1	H6	108.617		H5	C1	H6	108.071
H7	C2	H8	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability