All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-477.799400
Energy at 298.15K
HF Energy	-477.624430
Nuclear repulsion energy	107.454102

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/6-31G(2df,p)

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'	3156	3156	18.38
2	A'	3098	3098	18.67
3	A'	3077	3077	16.12
4	A'	2730	2730	4.33
5	A'	1526	1526	1.59
6	A'	1509	1509	2.93
7	A'	1429	1429	1.93
8	A'	1313	1313	38.12
9	A'	1125	1125	1.65
10	A'	1008	1008	3.02
11	A'	871	871	1.39
12	A'	688	688	1.40
13	A'	305	305	2.15
14	A"	3168	3168	22.52
15	A"	3145	3145	0.03
16	A"	1516	1516	6.57
17	A"	1284	1284	0.50
18	A"	1056	1056	0.26
19	A"	798	798	3.21
20	A"	259	259	1.82
21	A"	190	190	16.88

Unscaled Zero Point Vibrational Energy (zpe) 16624.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16624.2 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/6-31G(2df,p)

A	B	C
0.95569	0.18215	0.16228

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.684	0.000
C2	0.000	0.831	0.000
S3	-0.757	-0.835	0.000
H4	1.989	1.668	0.000
H5	1.859	0.143	0.884
H6	1.859	0.143	-0.884
H7	-0.332	1.374	0.885
H8	-0.332	1.374	-0.885
H9	-2.037	-0.439	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5243	2.7344	1.0914	1.0911	1.0911	2.1628	2.1628	3.7273
C2	1.5243		1.8298	2.1577	2.1701	2.1701	1.0899	1.0899	2.4005
S3	2.7344	1.8298		3.7152	2.9286	2.9286	2.4169	2.4169	1.3402
H4	1.0914	2.1577	3.7152		1.7678	1.7678	2.5010	2.5010	4.5439
H5	1.0911	2.1701	2.9286	1.7678		1.7676	2.5126	3.0728	4.0368
H6	1.0911	2.1701	2.9286	1.7678	1.7676		3.0728	2.5126	4.0368
H7	2.1628	1.0899	2.4169	2.5010	2.5126	3.0728		1.7702	2.6413
H8	2.1628	1.0899	2.4169	2.5010	3.0728	2.5126	1.7702		2.6413
H9	3.7273	2.4005	1.3402	4.5439	4.0368	4.0368	2.6413	2.6413

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.885		C1	C2	H7	110.555
C1	C2	H8	110.555		C2	C1	H4	110.058
C2	C1	H5	111.063		C2	C1	H6	111.063
C2	S3	H9	97.241		S3	C2	H7	109.105
S3	C2	H8	109.105		H4	C1	H5	108.185
H4	C1	H6	108.185		H5	C1	H6	108.185
H7	C2	H8	108.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-477.800201
Energy at 298.15K
HF Energy	-477.625137
Nuclear repulsion energy	107.161565

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/6-31G(2df,p)

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	3170	3170	21.17	12.12	0.75	0.86
2	A	3148	3148	12.22	69.90	0.74	0.85
3	A	3140	3140	12.29	97.08	0.70	0.83
4	A	3098	3098	11.96	93.89	0.13	0.22
5	A	3070	3070	21.17	118.02	0.04	0.08
6	A	2724	2724	3.84	96.65	0.32	0.49
7	A	1521	1521	1.74	8.62	0.74	0.85
8	A	1513	1513	7.42	14.67	0.75	0.86
9	A	1497	1497	0.98	14.76	0.75	0.86
10	A	1428	1428	1.94	3.24	0.70	0.82
11	A	1320	1320	23.71	1.62	0.66	0.79
12	A	1296	1296	3.27	6.24	0.75	0.85
13	A	1135	1135	7.95	6.67	0.72	0.84
14	A	1079	1079	0.25	4.27	0.34	0.51
15	A	1000	1000	5.92	5.03	0.75	0.86
16	A	883	883	6.75	2.78	0.69	0.82
17	A	744	744	1.52	2.89	0.34	0.51
18	A	671	671	3.66	13.59	0.24	0.38
19	A	331	331	1.62	1.16	0.35	0.52
20	A	263	263	1.83	0.26	0.64	0.78
21	A	215	215	15.84	2.28	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16622.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16622.4 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/6-31G(2df,p)

A	B	C
0.96678	0.17558	0.16100

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.350	-0.053
C2	0.496	0.645	0.090
S3	-1.163	-0.100	-0.079
H4	2.601	0.163	0.021
H5	1.600	-1.107	0.733
H6	1.592	-0.862	-1.015
H7	0.549	1.178	1.040
H8	0.532	1.394	-0.702
H9	-1.069	-0.933	0.967

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5222	2.8136	1.0931	1.0916	1.0902	2.1723	2.1655	2.9515
C2	1.5222		1.8269	2.1608	2.1680	2.1663	1.0902	1.0912	2.3888
S3	2.8136	1.8269		3.7751	3.0516	3.0077	2.4121	2.3444	1.3408
H4	1.0931	2.1608	3.7751		1.7661	1.7729	2.5060	2.5141	3.9449
H5	1.0916	2.1680	3.0516	1.7661		1.7647	2.5336	3.0749	2.6850
H6	1.0902	2.1663	3.0077	1.7729	1.7647		3.0775	2.5124	3.3181
H7	2.1723	1.0902	2.4121	2.5060	2.5336	3.0775		1.7552	2.6604
H8	2.1655	1.0912	2.3444	2.5141	3.0749	2.5124	1.7552		3.2810
H9	2.9515	2.3888	1.3408	3.9449	2.6850	3.3181	2.6604	3.2810

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.991		C1	C2	H7	111.440
C1	C2	H8	110.831		C2	C1	H4	110.342
C2	C1	H5	111.010		C2	C1	H6	110.956
C2	S3	H9	96.692		S3	C2	H7	108.930
S3	C2	H8	104.046		H4	C1	H5	107.876
H4	C1	H6	108.586		H5	C1	H6	107.965
H7	C2	H8	107.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability