All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-472.335030
Energy at 298.15K
HF Energy	-472.289207
Nuclear repulsion energy	106.324907

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/STO-3G

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'	3525	3525	1.56
2	A'	3353	3353	3.79
3	A'	3350	3350	4.57
4	A'	3020	3020	26.58
5	A'	1723	1723	0.68
6	A'	1704	1704	2.49
7	A'	1603	1603	0.01
8	A'	1477	1477	26.95
9	A'	1239	1239	1.51
10	A'	1113	1113	1.05
11	A'	1022	1022	5.88
12	A'	813	813	0.16
13	A'	321	321	1.11
14	A"	3528	3528	2.83
15	A"	3459	3459	7.32
16	A"	1712	1712	2.35
17	A"	1406	1406	0.10
18	A"	1160	1160	0.84
19	A"	862	862	2.22
20	A"	234	234	0.50
21	A"	195	195	10.23

Unscaled Zero Point Vibrational Energy (zpe) 18408.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18408.3 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/STO-3G

A	B	C
0.94723	0.17699	0.15806

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.550	0.689	0.000
C2	0.000	0.817	0.000
S3	-0.777	-0.840	0.000
H4	2.016	1.685	0.000
H5	1.897	0.145	0.891
H6	1.897	0.145	-0.891
H7	-0.313	1.394	0.889
H8	-0.313	1.394	-0.889
H9	-2.042	-0.354	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5551	2.7844	1.1002	1.1000	1.1000	2.1812	2.1812	3.7397
C2	1.5551		1.8309	2.1945	2.2007	2.2007	1.1046	1.1046	2.3537
S3	2.7844	1.8309		3.7655	2.9859	2.9859	2.4488	2.4488	1.3548
H4	1.1002	2.1945	3.7655		1.7834	1.7834	2.5095	2.5095	4.5408
H5	1.1000	2.2007	2.9859	1.7834		1.7827	2.5382	3.1001	4.0686
H6	1.1000	2.2007	2.9859	1.7834	1.7827		3.1001	2.5382	4.0686
H7	2.1812	1.1046	2.4488	2.5095	2.5382	3.1001		1.7772	2.6137
H8	2.1812	1.1046	2.4488	2.5095	3.1001	2.5382	1.7772		2.6137
H9	3.7397	2.3537	1.3548	4.5408	4.0686	4.0686	2.6137	2.6137

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	110.376		C1	C2	H7	109.012
C1	C2	H8	109.012		C2	C1	H4	110.302
C2	C1	H5	110.798		C2	C1	H6	110.798
C2	S3	H9	94.074		S3	C2	H7	110.622
S3	C2	H8	110.622		H4	C1	H5	108.302
H4	C1	H6	108.302		H5	C1	H6	108.250
H7	C2	H8	107.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-472.336213
Energy at 298.15K
HF Energy	-472.290278
Nuclear repulsion energy	106.172907

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/STO-3G

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	3527	3527	2.71	19.15	0.75	0.86
2	A	3518	3518	2.30	29.65	0.71	0.83
3	A	3477	3477	2.38	37.95	0.74	0.85
4	A	3364	3364	6.83	34.40	0.17	0.29
5	A	3347	3347	2.52	44.42	0.02	0.04
6	A	3018	3018	27.90	56.79	0.31	0.47
7	A	1719	1719	0.88	5.77	0.74	0.85
8	A	1712	1712	3.10	15.95	0.75	0.86
9	A	1691	1691	0.22	22.60	0.75	0.86
10	A	1600	1600	0.44	5.12	0.67	0.80
11	A	1484	1484	15.68	1.81	0.69	0.82
12	A	1424	1424	2.14	14.14	0.75	0.86
13	A	1260	1260	11.13	9.99	0.72	0.84
14	A	1166	1166	1.94	4.25	0.53	0.69
15	A	1099	1099	3.20	7.12	0.73	0.84
16	A	1020	1020	7.22	3.27	0.69	0.81
17	A	824	824	1.16	6.03	0.30	0.46
18	A	794	794	0.49	6.10	0.27	0.42
19	A	343	343	0.85	1.75	0.55	0.71
20	A	248	248	3.79	3.42	0.74	0.85
21	A	216	216	7.27	8.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 18425.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18425.9 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 B2PLYP=FULLultrafine/STO-3G

A	B	C
0.94649	0.17231	0.15802

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.660	-0.352	-0.054
C2	0.479	0.654	0.088
S3	-1.175	-0.105	-0.080
H4	2.623	0.175	0.023
H5	1.622	-1.115	0.738
H6	1.622	-0.865	-1.027
H7	0.570	1.181	1.054
H8	0.559	1.417	-0.704
H9	-1.020	-0.920	0.991

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5581	2.8460	1.1007	1.1005	1.0999	2.1838	2.1826	2.9320
C2	1.5581		1.8274	2.1980	2.2040	2.2037	1.1045	1.1025	2.3533
S3	2.8460	1.8274		3.8099	3.0842	3.0494	2.4466	2.3900	1.3548
H4	1.1007	2.1980	3.8099		1.7825	1.7849	2.5081	2.5163	3.9250
H5	1.1005	2.2040	3.0842	1.7825		1.7826	2.5456	3.1014	2.6609
H6	1.0999	2.2037	3.0494	1.7849	1.7826		3.1023	2.5379	3.3250
H7	2.1838	1.1045	2.4466	2.5081	2.5456	3.1023		1.7734	2.6356
H8	2.1826	1.1025	2.3900	2.5163	3.1014	2.5379	1.7734		3.2902
H9	2.9320	2.3533	1.3548	3.9250	2.6609	3.3250	2.6356	3.2902

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	114.182		C1	C2	H7	109.016
C1	C2	H8	109.043		C2	C1	H4	110.338
C2	C1	H5	110.820		C2	C1	H6	110.826
C2	S3	H9	94.204		S3	C2	H7	110.693
S3	C2	H8	106.694		H4	C1	H5	108.146
H4	C1	H6	108.405		H5	C1	H6	108.214
H7	C2	H8	106.936

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability