All results from a given calculation for CH₃CH₂SH (ethanethiol)

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-477.879443
Energy at 298.15K
HF Energy	-477.677261
Nuclear repulsion energy	107.545782

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULLultrafine/aug-cc-pVTZ

A	B	C
0.96107	0.18211	0.16236

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.691	0.000
C2	0.000	0.831	0.000
S3	-0.754	-0.838	0.000
H4	1.980	1.674	0.000
H5	1.856	0.152	0.882
H6	1.856	0.152	-0.882
H7	-0.334	1.369	0.883
H8	-0.334	1.369	-0.883
H9	-2.036	-0.445	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5199	2.7345	1.0887	1.0884	1.0884	2.1569	2.1569	3.7264
C2	1.5199		1.8314	2.1520	2.1639	2.1639	1.0864	1.0864	2.4029
S3	2.7345	1.8314		3.7129	2.9272	2.9272	2.4133	2.4133	1.3402
H4	1.0887	2.1520	3.7129		1.7635	1.7635	2.4956	2.4956	4.5409
H5	1.0884	2.1639	2.9272	1.7635		1.7632	2.5049	3.0642	4.0345
H6	1.0884	2.1639	2.9272	1.7635	1.7632		3.0642	2.5049	4.0345
H7	2.1569	1.0864	2.4133	2.4956	2.5049	3.0642		1.7665	2.6395
H8	2.1569	1.0864	2.4133	2.4956	3.0642	2.5049	1.7665		2.6395
H9	3.7264	2.4029	1.3402	4.5409	4.0345	4.0345	2.6395	2.6395

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	109.006		C1	C2	H7	110.597
C1	C2	H8	110.597		C2	C1	H4	110.072
C2	C1	H5	111.042		C2	C1	H6	111.042
C2	S3	H9	97.303		S3	C2	H7	108.910
S3	C2	H8	108.910		H4	C1	H5	108.194
H4	C1	H6	108.194		H5	C1	H6	108.195
H7	C2	H8	108.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.781
2	C	-0.326
3	S	-0.220
4	H	0.236
5	H	0.274
6	H	0.274
7	H	0.227
8	H	0.227
9	H	0.090

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.110	1.658	0.000	1.662
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -25.461 -0.266 0.000 y -0.266 -28.500 0.000 z 0.000 0.000 -29.300

Traceless   x y z x 3.439 -0.266 0.000 y -0.266 -1.119 0.000 z 0.000 0.000 -2.320

Polar 3z2-r2 -4.640 x2-y2 3.038 xy -0.266 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	7.913	0.907	0.000
y	0.907	7.537	0.000
z	0.000	0.000	6.476

<r²> (average value of r²) Ų

<r2>	83.495
(<r2>)1/2	9.138

Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-477.880144
Energy at 298.15K
HF Energy	-477.677888
Nuclear repulsion energy	107.268842

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/aug-cc-pVTZ

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	3139	3011	22.86	10.39	0.74	0.85
2	A	3118	2991	7.99	75.99	0.74	0.85
3	A	3111	2983	21.38	95.15	0.63	0.77
4	A	3082	2956	10.13	129.49	0.10	0.18
5	A	3050	2925	24.77	193.24	0.04	0.07
6	A	2707	2596	2.58	115.37	0.20	0.33
7	A	1513	1451	2.55	2.69	0.75	0.86
8	A	1507	1446	9.59	4.75	0.74	0.85
9	A	1494	1433	1.34	7.30	0.70	0.83
10	A	1424	1366	3.68	0.28	0.75	0.86
11	A	1316	1263	19.50	2.60	0.29	0.45
12	A	1294	1241	2.62	1.49	0.75	0.85
13	A	1131	1085	6.33	3.27	0.29	0.45
14	A	1077	1033	0.26	3.91	0.15	0.27
15	A	995	955	6.30	3.88	0.75	0.85
16	A	881	845	5.24	1.65	0.25	0.40
17	A	742	712	1.47	2.61	0.20	0.34
18	A	664	637	3.31	14.21	0.19	0.32
19	A	330	316	1.06	1.41	0.20	0.34
20	A	255	245	1.09	0.12	0.31	0.47
21	A	204	196	12.51	0.58	0.49	0.66

Unscaled Zero Point Vibrational Energy (zpe) 16516.6 cm^-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 15841.1 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/aug-cc-pVTZ

A	B	C
0.97040	0.17572	0.16127

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

Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.351	-0.053
C2	0.499	0.644	0.090
S3	-1.163	-0.100	-0.080
H4	2.598	0.160	0.020
H5	1.597	-1.104	0.732
H6	1.588	-0.862	-1.011
H7	0.549	1.172	1.038
H8	0.536	1.391	-0.700
H9	-1.080	-0.915	0.981

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5179	2.8111	1.0904	1.0887	1.0875	2.1662	2.1599	2.9608
C2	1.5179		1.8286	2.1549	2.1616	2.1601	1.0866	1.0879	2.3905
S3	2.8111	1.8286		3.7709	3.0471	3.0024	2.4083	2.3436	1.3405
H4	1.0904	2.1549	3.7709		1.7626	1.7683	2.5017	2.5071	3.9499
H5	1.0887	2.1616	3.0471	1.7626		1.7603	2.5243	3.0663	2.6947
H6	1.0875	2.1601	3.0024	1.7683	1.7603		3.0688	2.5061	3.3300
H7	2.1662	1.0866	2.4083	2.5017	2.5243	3.0688		1.7518	2.6476
H8	2.1599	1.0879	2.3436	2.5071	3.0663	2.5061	1.7518		3.2788
H9	2.9608	2.3905	1.3405	3.9499	2.6947	3.3300	2.6476	3.2788

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	S3	113.962		C1	C2	H7	111.473
C1	C2	H8	110.882		C2	C1	H4	110.337
C2	C1	H5	110.973		C2	C1	H6	110.925
C2	S3	H9	96.719		S3	C2	H7	108.714
S3	C2	H8	104.033		H4	C1	H5	107.964
H4	C1	H6	108.569		H5	C1	H6	107.972
H7	C2	H8	107.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability