All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at MP2/6-311+G(3df,2p)

	hartrees
Energy at 0K	-477.327321
Energy at 298.15K
HF Energy	-476.798730
Nuclear repulsion energy	108.035623

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 MP2/6-311+G(3df,2p)

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'	3168	2989	14.83
2	A'	3098	2922	17.15
3	A'	3077	2902	15.69
4	A'	2762	2605	0.89
5	A'	1523	1437	2.94
6	A'	1508	1423	3.25
7	A'	1421	1341	3.40
8	A'	1308	1234	26.63
9	A'	1125	1061	1.39
10	A'	1014	957	2.69
11	A'	873	824	1.09
12	A'	709	669	0.70
13	A'	308	290	1.78
14	A"	3175	2995	15.48
15	A"	3152	2973	0.00
16	A"	1514	1429	9.45
17	A"	1279	1206	0.40
18	A"	1060	1000	0.54
19	A"	796	751	2.93
20	A"	264	250	1.50
21	A"	184	174	13.69

Unscaled Zero Point Vibrational Energy (zpe) 16657.7 cm^-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 15714.9 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 MP2/6-311+G(3df,2p)

A	B	C
0.95561	0.18519	0.16467

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

Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.665	0.000
C2	0.000	0.830	0.000
S3	-0.755	-0.823	0.000
H4	1.996	1.640	0.000
H5	1.843	0.119	0.882
H6	1.843	0.119	-0.882
H7	-0.325	1.373	0.885
H8	-0.325	1.373	-0.885
H9	-2.030	-0.427	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5206	2.7111	1.0889	1.0890	1.0890	2.1580	2.1580	3.7059
C2	1.5206		1.8166	2.1545	2.1629	2.1629	1.0882	1.0882	2.3872
S3	2.7111	1.8166		3.6924	2.9003	2.9003	2.4066	2.4066	1.3351
H4	1.0889	2.1545	3.6924		1.7650	1.7650	2.4982	2.4982	4.5256
H5	1.0890	2.1629	2.9003	1.7650		1.7648	2.5040	3.0648	4.0089
H6	1.0890	2.1629	2.9003	1.7650	1.7648		3.0648	2.5040	4.0089
H7	2.1580	1.0882	2.4066	2.4982	2.5040	3.0648		1.7698	2.6328
H8	2.1580	1.0882	2.4066	2.4982	3.0648	2.5040	1.7698		2.6328
H9	3.7059	2.3872	1.3351	4.5256	4.0089	4.0089	2.6328	2.6328

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.332		C1	C2	H7	110.531
C1	C2	H8	110.531		C2	C1	H4	110.210
C2	C1	H5	110.875		C2	C1	H6	110.875
C2	S3	H9	97.297		S3	C2	H7	109.308
S3	C2	H8	109.308		H4	C1	H5	108.271
H4	C1	H6	108.271		H5	C1	H6	108.248
H7	C2	H8	108.810

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-311+G(3df,2p)

	hartrees
Energy at 0K	-477.328145
Energy at 298.15K
HF Energy	-476.799361
Nuclear repulsion energy	107.755187

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 MP2/6-311+G(3df,2p)

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	3177	2997	15.59	15.72	0.75	0.86
2	A	3157	2979	16.89	63.15	0.69	0.81
3	A	3146	2968	4.46	92.08	0.72	0.83
4	A	3095	2920	11.50	112.24	0.08	0.15
5	A	3071	2897	19.74	160.02	0.03	0.05
6	A	2757	2601	0.70	105.63	0.20	0.33
7	A	1518	1432	2.89	3.10	0.75	0.86
8	A	1512	1426	10.12	4.64	0.74	0.85
9	A	1494	1410	1.69	7.29	0.68	0.81
10	A	1420	1340	4.21	0.26	0.40	0.57
11	A	1317	1242	16.95	1.48	0.33	0.49
12	A	1293	1219	2.49	1.78	0.74	0.85
13	A	1133	1069	6.62	3.16	0.31	0.47
14	A	1083	1022	0.41	4.55	0.18	0.30
15	A	1007	950	5.47	3.54	0.75	0.86
16	A	885	835	5.63	1.44	0.30	0.46
17	A	748	706	1.62	3.26	0.18	0.30
18	A	691	652	2.09	11.03	0.19	0.32
19	A	335	316	1.14	1.12	0.20	0.34
20	A	268	253	1.19	0.11	0.35	0.52
21	A	217	205	13.16	0.49	0.66	0.80

Unscaled Zero Point Vibrational Energy (zpe) 16661.9 cm^-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 15718.8 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 MP2/6-311+G(3df,2p)

A	B	C
0.96702	0.17848	0.16340

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

Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.626	-0.350	-0.053
C2	0.489	0.647	0.089
S3	-1.154	-0.101	-0.079
H4	2.589	0.155	0.023
H5	1.578	-1.105	0.732
H6	1.574	-0.860	-1.013
H7	0.545	1.179	1.037
H8	0.529	1.394	-0.703
H9	-1.050	-0.925	0.967

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5189	2.7908	1.0906	1.0893	1.0880	2.1671	2.1606	2.9204
C2	1.5189		1.8127	2.1581	2.1601	2.1590	1.0887	1.0900	2.3681
S3	2.7908	1.8127		3.7531	3.0211	2.9811	2.4021	2.3358	1.3355
H4	1.0906	2.1581	3.7531		1.7639	1.7704	2.5013	2.5113	3.9115
H5	1.0893	2.1601	3.0211	1.7639		1.7614	2.5251	3.0662	2.6444
H6	1.0880	2.1590	2.9811	1.7704	1.7614		3.0690	2.5032	3.2872
H7	2.1671	1.0887	2.4021	2.5013	2.5251	3.0690		1.7540	2.6411
H8	2.1606	1.0900	2.3358	2.5113	3.0662	2.5032	1.7540		3.2648
H9	2.9204	2.3681	1.3355	3.9115	2.6444	3.2872	2.6411	3.2648

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.506		C1	C2	H7	111.347
C1	C2	H8	110.753		C2	C1	H4	110.515
C2	C1	H5	110.753		C2	C1	H6	110.740
C2	S3	H9	96.388		S3	C2	H7	109.218
S3	C2	H8	104.390		H4	C1	H5	108.033
H4	C1	H6	108.708		H5	C1	H6	107.999
H7	C2	H8	107.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability