All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-475.299859
Energy at 298.15K
HF Energy	-475.215767
Nuclear repulsion energy	105.075357

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/3-21G

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'	3152	3152	21.02
2	A'	3129	3129	8.53
3	A'	3084	3084	13.97
4	A'	2467	2467	38.27
5	A'	1590	1590	4.52
6	A'	1560	1560	4.63
7	A'	1488	1488	8.18
8	A'	1343	1343	44.11
9	A'	1130	1130	2.60
10	A'	999	999	6.97
11	A'	842	842	4.93
12	A'	621	621	3.44
13	A'	308	308	4.24
14	A"	3196	3196	17.59
15	A"	3157	3157	6.00
16	A"	1582	1582	8.90
17	A"	1328	1328	0.79
18	A"	1077	1077	0.06
19	A"	817	817	6.03
20	A"	253	253	0.90
21	A"	168	168	27.81

Unscaled Zero Point Vibrational Energy (zpe) 16644.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16644.5 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/3-21G

A	B	C
0.91952	0.17291	0.15404

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.738	0.000
C2	0.000	0.879	0.000
S3	-0.757	-0.883	0.000
H4	1.990	1.730	0.000
H5	1.864	0.197	0.887
H6	1.864	0.197	-0.887
H7	-0.351	1.394	0.893
H8	-0.351	1.394	-0.893
H9	-2.073	-0.492	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5342	2.8013	1.0939	1.0924	1.0924	2.1808	2.1808	3.8052
C2	1.5342		1.9173	2.1641	2.1741	2.1741	1.0889	1.0889	2.4854
S3	2.8013	1.9173		3.7908	2.9705	2.9705	2.4790	2.4790	1.3728
H4	1.0939	2.1641	3.7908		1.7753	1.7753	2.5276	2.5276	4.6308
H5	1.0924	2.1741	2.9705	1.7753		1.7749	2.5173	3.0833	4.0943
H6	1.0924	2.1741	2.9705	1.7753	1.7749		3.0833	2.5173	4.0943
H7	2.1808	1.0889	2.4790	2.5276	2.5173	3.0833		1.7860	2.7058
H8	2.1808	1.0889	2.4790	2.5276	3.0833	2.5173	1.7860		2.7058
H9	3.8052	2.4854	1.3728	4.6308	4.0943	4.0943	2.7058	2.7058

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	107.995		C1	C2	H7	111.351
C1	C2	H8	111.351		C2	C1	H4	109.730
C2	C1	H5	110.605		C2	C1	H6	110.605
C2	S3	H9	96.725		S3	C2	H7	107.904
S3	C2	H8	107.904		H4	C1	H5	108.589
H4	C1	H6	108.589		H5	C1	H6	108.668
H7	C2	H8	110.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-475.300935
Energy at 298.15K
HF Energy	-475.216673
Nuclear repulsion energy	104.928110

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/3-21G

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	3194	3194	12.89	28.27	0.75	0.86
2	A	3160	3160	8.28	71.00	0.75	0.86
3	A	3141	3141	26.59	65.39	0.26	0.41
4	A	3128	3128	2.68	100.05	0.41	0.58
5	A	3076	3076	17.35	111.12	0.06	0.11
6	A	2466	2466	34.69	116.97	0.37	0.54
7	A	1586	1586	3.66	16.52	0.73	0.85
8	A	1580	1580	11.30	21.84	0.75	0.86
9	A	1556	1556	4.59	19.12	0.75	0.86
10	A	1487	1487	6.38	5.87	0.64	0.78
11	A	1346	1346	17.89	5.20	0.63	0.77
12	A	1332	1332	7.14	9.38	0.74	0.85
13	A	1145	1145	12.05	15.63	0.75	0.86
14	A	1095	1095	1.09	7.55	0.61	0.76
15	A	990	990	8.27	5.37	0.73	0.84
16	A	888	888	14.41	10.06	0.75	0.86
17	A	751	751	2.37	5.86	0.64	0.78
18	A	613	613	7.63	23.72	0.30	0.47
19	A	328	328	1.37	2.76	0.49	0.66
20	A	264	264	1.99	0.90	0.71	0.83
21	A	212	212	28.00	18.25	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16667.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16667.6 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/3-21G

A	B	C
0.92141	0.16809	0.15388

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.658	-0.374	-0.055
C2	0.548	0.672	0.091
S3	-1.196	-0.098	-0.081
H4	2.639	0.110	0.004
H5	1.597	-1.120	0.742
H6	1.575	-0.887	-1.015
H7	0.593	1.189	1.049
H8	0.583	1.407	-0.712
H9	-1.095	-0.922	1.012

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5322	2.8674	1.0951	1.0935	1.0916	2.1902	2.1817	3.0038
C2	1.5322		1.9133	2.1670	2.1758	2.1694	1.0893	1.0897	2.4671
S3	2.8674	1.9133		3.8411	3.0859	3.0278	2.4759	2.4139	1.3729
H4	1.0951	2.1670	3.8411		1.7728	1.7790	2.5385	2.5340	4.0034
H5	1.0935	2.1758	3.0859	1.7728		1.7726	2.5368	3.0869	2.7135
H6	1.0916	2.1694	3.0278	1.7790	1.7726		3.0874	2.5175	3.3526
H7	2.1902	1.0893	2.4759	2.5385	2.5368	3.0874		1.7738	2.7030
H8	2.1817	1.0897	2.4139	2.5340	3.0869	2.5175	1.7738		3.3488
H9	3.0038	2.4671	1.3729	4.0034	2.7135	3.3526	2.7030	3.3488

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	112.180		C1	C2	H7	112.235
C1	C2	H8	111.517		C2	C1	H4	110.024
C2	C1	H5	110.817		C2	C1	H6	110.418
C2	S3	H9	95.912		S3	C2	H7	107.923
S3	C2	H8	103.570		H4	C1	H5	108.199
H4	C1	H6	108.891		H5	C1	H6	108.430
H7	C2	H8	108.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability