All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP

	hartrees
Energy at 0K	-477.906669
Energy at 298.15K
HF Energy	-477.673086
Nuclear repulsion energy	107.674765

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/Def2TZVPP

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'	3131	3131	22.14
2	A'	3081	3081	20.59
3	A'	3059	3059	19.29
4	A'	2723	2723	3.86
5	A'	1517	1517	2.26
6	A'	1505	1505	2.85
7	A'	1425	1425	3.39
8	A'	1310	1310	30.42
9	A'	1121	1121	1.38
10	A'	1003	1003	2.95
11	A'	870	870	0.92
12	A'	682	682	1.08
13	A'	305	305	1.95
14	A"	3143	3143	25.96
15	A"	3120	3120	0.26
16	A"	1507	1507	8.94
17	A"	1280	1280	0.48
18	A"	1053	1053	0.63
19	A"	798	798	3.02
20	A"	254	254	1.62
21	A"	182	182	14.51

Unscaled Zero Point Vibrational Energy (zpe) 16534.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16534.8 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 B2PLYP=FULLultrafine/Def2TZVPP

A	B	C
0.95964	0.18286	0.16290

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

Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.683	0.000
C2	0.000	0.830	0.000
S3	-0.755	-0.833	0.000
H4	1.986	1.663	0.000
H5	1.854	0.142	0.881
H6	1.854	0.142	-0.881
H7	-0.330	1.371	0.883
H8	-0.330	1.371	-0.883
H9	-2.033	-0.439	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5214	2.7292	1.0884	1.0883	1.0883	2.1577	2.1577	3.7201
C2	1.5214		1.8268	2.1539	2.1650	2.1650	1.0867	1.0867	2.3965
S3	2.7292	1.8268		3.7079	2.9216	2.9216	2.4121	2.4121	1.3368
H4	1.0884	2.1539	3.7079		1.7630	1.7630	2.4963	2.4963	4.5357
H5	1.0883	2.1650	2.9216	1.7630		1.7629	2.5061	3.0648	4.0274
H6	1.0883	2.1650	2.9216	1.7630	1.7629		3.0648	2.5061	4.0274
H7	2.1577	1.0867	2.4121	2.4963	2.5061	3.0648		1.7656	2.6370
H8	2.1577	1.0867	2.4121	2.4963	3.0648	2.5061	1.7656		2.6370
H9	3.7201	2.3965	1.3368	4.5357	4.0274	4.0274	2.6370	2.6370

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	108.855		C1	C2	H7	110.536
C1	C2	H8	110.536		C2	C1	H4	110.136
C2	C1	H5	111.025		C2	C1	H6	111.025
C2	S3	H9	97.277		S3	C2	H7	109.113
S3	C2	H8	109.113		H4	C1	H5	108.187
H4	C1	H6	108.187		H5	C1	H6	108.179
H7	C2	H8	108.661

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/Def2TZVPP

	hartrees
Energy at 0K	-477.907466
Energy at 298.15K
HF Energy	-477.673777
Nuclear repulsion energy	107.375595

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/Def2TZVPP

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	3144	3144	25.46	10.45	0.75	0.86
2	A	3123	3123	12.10	77.25	0.74	0.85
3	A	3115	3115	17.20	102.74	0.67	0.81
4	A	3080	3080	12.91	125.79	0.10	0.18
5	A	3051	3051	25.07	169.24	0.03	0.07
6	A	2717	2717	3.62	111.38	0.25	0.40
7	A	1511	1511	2.62	4.64	0.75	0.85
8	A	1504	1504	9.45	7.59	0.75	0.85
9	A	1490	1490	1.49	11.12	0.75	0.86
10	A	1424	1424	3.35	0.63	0.73	0.85
11	A	1318	1318	18.71	1.35	0.61	0.76
12	A	1294	1294	2.74	3.59	0.73	0.84
13	A	1132	1132	6.64	3.34	0.66	0.79
14	A	1076	1076	0.25	4.24	0.19	0.32
15	A	995	995	6.00	4.83	0.72	0.84
16	A	883	883	5.45	1.43	0.49	0.65
17	A	743	743	1.60	2.70	0.24	0.39
18	A	666	666	2.85	12.08	0.24	0.39
19	A	331	331	1.34	1.28	0.43	0.60
20	A	258	258	1.53	0.34	0.51	0.68
21	A	208	208	13.54	3.34	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16530.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16530.8 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 B2PLYP=FULLultrafine/Def2TZVPP

A	B	C
0.97189	0.17610	0.16159

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

Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.350	-0.052
C2	0.495	0.643	0.090
S3	-1.161	-0.100	-0.080
H4	2.597	0.162	0.019
H5	1.598	-1.102	0.734
H6	1.588	-0.863	-1.010
H7	0.548	1.175	1.036
H8	0.532	1.390	-0.701
H9	-1.077	-0.915	0.978

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5196	2.8091	1.0902	1.0886	1.0874	2.1667	2.1605	2.9571
C2	1.5196		1.8233	2.1575	2.1623	2.1612	1.0871	1.0883	2.3844
S3	2.8091	1.8233		3.7685	3.0459	3.0006	2.4070	2.3398	1.3375
H4	1.0902	2.1575	3.7685		1.7620	1.7682	2.5018	2.5082	3.9464
H5	1.0886	2.1623	3.0459	1.7620		1.7600	2.5252	3.0666	2.6925
H6	1.0874	2.1612	3.0006	1.7682	1.7600		3.0692	2.5072	3.3250
H7	2.1667	1.0871	2.4070	2.5018	2.5252	3.0692		1.7505	2.6474
H8	2.1605	1.0883	2.3398	2.5082	3.0666	2.5072	1.7505		3.2739
H9	2.9571	2.3844	1.3375	3.9464	2.6925	3.3250	2.6474	3.2739

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	114.038		C1	C2	H7	111.368
C1	C2	H8	110.792		C2	C1	H4	110.432
C2	C1	H5	110.919		C2	C1	H6	110.909
C2	S3	H9	96.737		S3	C2	H7	108.953
S3	C2	H8	104.083		H4	C1	H5	107.938
H4	C1	H6	108.580		H5	C1	H6	107.959
H7	C2	H8	107.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability