All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-477.826571
Energy at 298.15K
HF Energy	-477.645769
Nuclear repulsion energy	107.232376

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/6-311G*

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	3137	29.19
2	A'	3088	3088	26.23
3	A'	3066	3066	22.45
4	A'	2653	2653	15.84
5	A'	1539	1539	3.05
6	A'	1523	1523	3.38
7	A'	1447	1447	5.58
8	A'	1343	1343	48.43
9	A'	1134	1134	2.62
10	A'	1012	1012	3.12
11	A'	877	877	2.35
12	A'	681	681	1.45
13	A'	308	308	2.37
14	A"	3153	3153	37.13
15	A"	3129	3129	0.08
16	A"	1529	1529	10.81
17	A"	1299	1299	1.60
18	A"	1077	1077	2.42
19	A"	808	808	6.18
20	A"	264	264	1.23
21	A"	178	178	22.83

Unscaled Zero Point Vibrational Energy (zpe) 16622.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16622.5 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=FULLultrafine/6-311G*

A	B	C
0.95653	0.18101	0.16139

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.693	0.000
C2	0.000	0.832	0.000
S3	-0.757	-0.841	0.000
H4	1.985	1.679	0.000
H5	1.865	0.155	0.884
H6	1.865	0.155	-0.884
H7	-0.331	1.375	0.885
H8	-0.331	1.375	-0.885
H9	-2.042	-0.437	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5234	2.7426	1.0917	1.0912	1.0912	2.1598	2.1598	3.7343
C2	1.5234		1.8358	2.1582	2.1717	2.1717	1.0899	1.0899	2.4044
S3	2.7426	1.8358		3.7238	2.9403	2.9403	2.4232	2.4232	1.3472
H4	1.0917	2.1582	3.7238		1.7656	1.7656	2.4983	2.4983	4.5494
H5	1.0912	2.1717	2.9403	1.7656		1.7671	2.5120	3.0722	4.0493
H6	1.0912	2.1717	2.9403	1.7656	1.7671		3.0722	2.5120	4.0493
H7	2.1598	1.0899	2.4232	2.4983	2.5120	3.0722		1.7703	2.6445
H8	2.1598	1.0899	2.4232	2.4983	3.0722	2.5120	1.7703		2.6445
H9	3.7343	2.4044	1.3472	4.5494	4.0493	4.0493	2.6445	2.6445

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	109.109		C1	C2	H7	110.377
C1	C2	H8	110.377		C2	C1	H4	110.141
C2	C1	H5	111.247		C2	C1	H6	111.247
C2	S3	H9	96.923		S3	C2	H7	109.172
S3	C2	H8	109.172		H4	C1	H5	107.970
H4	C1	H6	107.970		H5	C1	H6	108.140
H7	C2	H8	108.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/6-311G*

	hartrees
Energy at 0K	-477.827429
Energy at 298.15K
HF Energy	-477.646482
Nuclear repulsion energy	106.981730

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/6-311G*

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	3154	3154	34.88	10.60	0.75	0.86
2	A	3133	3133	10.65	98.30	0.74	0.85
3	A	3122	3122	27.49	108.16	0.66	0.80
4	A	3090	3090	16.28	116.62	0.14	0.25
5	A	3058	3058	29.06	139.51	0.05	0.09
6	A	2648	2648	14.80	129.34	0.36	0.53
7	A	1533	1533	4.23	7.82	0.75	0.86
8	A	1526	1526	11.40	10.99	0.74	0.85
9	A	1511	1511	1.85	15.75	0.72	0.84
10	A	1445	1445	4.93	2.09	0.67	0.80
11	A	1346	1346	22.98	1.61	0.66	0.79
12	A	1310	1310	4.45	6.02	0.75	0.86
13	A	1150	1150	13.65	6.55	0.73	0.85
14	A	1090	1090	0.42	3.80	0.37	0.54
15	A	1002	1002	7.45	6.40	0.75	0.86
16	A	890	890	8.53	2.69	0.68	0.81
17	A	751	751	2.66	2.80	0.35	0.52
18	A	668	668	4.24	15.45	0.28	0.43
19	A	333	333	1.51	0.90	0.65	0.79
20	A	271	271	1.38	0.53	0.59	0.74
21	A	214	214	20.35	8.03	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 16622.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16622.5 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=FULLultrafine/6-311G*

A	B	C
0.96502	0.17482	0.16048

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.351	-0.053
C2	0.498	0.645	0.090
S3	-1.166	-0.101	-0.081
H4	2.605	0.161	0.014
H5	1.609	-1.105	0.736
H6	1.590	-0.869	-1.011
H7	0.553	1.178	1.040
H8	0.540	1.395	-0.701
H9	-1.081	-0.909	0.994

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5223	2.8178	1.0933	1.0919	1.0903	2.1713	2.1636	2.9688
C2	1.5223		1.8318	2.1627	2.1713	2.1669	1.0901	1.0909	2.3928
S3	2.8178	1.8318		3.7808	3.0623	3.0083	2.4175	2.3516	1.3477
H4	1.0933	2.1627	3.7808		1.7650	1.7714	2.5098	2.5099	3.9608
H5	1.0919	2.1713	3.0623	1.7650		1.7634	2.5339	3.0757	2.7094
H6	1.0903	2.1669	3.0083	1.7714	1.7634		3.0772	2.5145	3.3402
H7	2.1713	1.0901	2.4175	2.5098	2.5339	3.0772		1.7542	2.6504
H8	2.1636	1.0909	2.3516	2.5099	3.0757	2.5145	1.7542		3.2873
H9	2.9688	2.3928	1.3477	3.9608	2.7094	3.3402	2.6504	3.2873

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.988		C1	C2	H7	111.362
C1	C2	H8	110.695		C2	C1	H4	110.475
C2	C1	H5	111.248		C2	C1	H6	110.994
C2	S3	H9	96.442		S3	C2	H7	109.004
S3	C2	H8	104.260		H4	C1	H5	107.744
H4	C1	H6	108.434		H5	C1	H6	107.822
H7	C2	H8	107.092

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability