CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-595.833895
Energy at 298.15K	-595.846670
Nuclear repulsion energy	316.876444

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3003	45.25
2	A'	3129	2994	68.92
3	A'	3124	2989	0.29
4	A'	3068	2935	26.83
5	A'	3055	2923	13.19
6	A'	3046	2914	23.95
7	A'	2719	2601	23.39
8	A'	1542	1475	13.03
9	A'	1534	1467	9.09
10	A'	1511	1446	0.21
11	A'	1501	1436	4.73
12	A'	1454	1391	8.41
13	A'	1424	1362	8.02
14	A'	1333	1275	18.53
15	A'	1290	1235	12.55
16	A'	1236	1183	16.63
17	A'	1062	1016	0.15
18	A'	972	930	1.01
19	A'	947	906	1.18
20	A'	888	849	6.72
21	A'	781	747	3.82
22	A'	703	672	0.31
23	A'	455	435	1.55
24	A'	392	375	0.21
25	A'	318	304	0.37
26	A'	266	255	0.02
27	A'	200	191	1.69
28	A"	3136	3000	8.36
29	A"	3127	2992	51.37
30	A"	3123	2988	0.56
31	A"	3120	2985	2.85
32	A"	3050	2918	31.90
33	A"	1532	1466	5.77
34	A"	1509	1443	0.01
35	A"	1504	1439	0.29
36	A"	1427	1365	11.53
37	A"	1320	1263	0.96
38	A"	1165	1115	3.33
39	A"	1061	1015	0.86
40	A"	972	929	0.01
41	A"	954	913	0.31
42	A"	893	854	2.16
43	A"	414	396	0.00
44	A"	336	322	0.09
45	A"	274	262	0.01
46	A"	222	212	0.15
47	A"	151	144	9.74
48	A"	45	43	15.21

Unscaled Zero Point Vibrational Energy (zpe) 35210.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33685.7 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 B3PW91/6-31G*

A	B	C
0.14446	0.05672	0.05632

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.000
C2	-0.954	2.001	0.000
H3	-0.386	2.939	0.000
S4	0.091	-2.031	0.000
H5	-0.973	-2.857	0.000
C6	-0.883	-0.469	0.000
C7	0.879	0.848	1.258
C8	0.879	0.848	-1.258
H9	-1.525	-0.461	0.888
H10	-1.525	-0.461	-0.888
H11	1.454	1.781	1.282
H12	1.454	1.781	-1.282
H13	1.589	0.015	1.293
H14	1.589	0.015	-1.293
H15	0.269	0.805	2.168
H16	0.269	0.805	-2.168
H17	-1.599	2.001	-0.887
H18	-1.599	2.001	0.887

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5378	2.1788	2.8267	3.7787	1.5408	1.5350	1.5350	2.1654	2.1654	2.1750	2.1750	2.1914	2.1914	2.1850	2.1850	2.1906	2.1906
C2	1.5378		1.0965	4.1648	4.8579	2.4703	2.5033	2.5033	2.6787	2.6787	2.7363	2.7363	3.4753	3.4753	2.7617	2.7617	1.0970	1.0970
H3	2.1788	1.0965		4.9924	5.8254	3.4433	2.7478	2.7478	3.6938	3.6938	2.5233	2.5233	3.7573	3.7573	3.1120	3.1120	1.7714	1.7714
S4	2.8267	4.1648	4.9924		1.3470	1.8411	3.2388	3.2388	2.4215	2.4215	4.2464	4.2464	2.8459	2.8459	3.5740	3.5740	4.4608	4.4608
H5	3.7787	4.8579	5.8254	1.3470		2.3902	4.3285	4.3285	2.6142	2.6142	5.3893	5.3893	4.0597	4.0597	4.4329	4.4329	4.9779	4.9779
C6	1.5408	2.4703	3.4433	1.8411	2.3902		2.5331	2.5331	1.0957	1.0957	3.4877	3.4877	2.8308	2.8308	2.7656	2.7656	2.7199	2.7199
C7	1.5350	2.5033	2.7478	3.2388	4.3285	2.5331		2.5151	2.7615	3.4774	1.0965	2.7659	1.0953	2.7752	1.0968	3.4800	3.4736	2.7572
C8	1.5350	2.5033	2.7478	3.2388	4.3285	2.5331	2.5151		3.4774	2.7615	2.7659	1.0965	2.7752	1.0953	3.4800	1.0968	2.7572	3.4736
H9	2.1654	2.6787	3.6938	2.4215	2.6142	1.0957	2.7615	3.4774		1.7759	3.7489	4.3136	3.1755	3.8308	2.5413	3.7629	3.0362	2.4632
H10	2.1654	2.6787	3.6938	2.4215	2.6142	1.0957	3.4774	2.7615	1.7759		4.3136	3.7489	3.8308	3.1755	3.7629	2.5413	2.4632	3.0362
H11	2.1750	2.7363	2.5233	4.2464	5.3893	3.4877	1.0965	2.7659	3.7489	4.3136		2.5636	1.7713	3.1249	1.7731	3.7764	3.7512	3.0857
H12	2.1750	2.7363	2.5233	4.2464	5.3893	3.4877	2.7659	1.0965	4.3136	3.7489	2.5636		3.1249	1.7713	3.7764	1.7731	3.0857	3.7512
H13	2.1914	3.4753	3.7573	2.8459	4.0597	2.8308	1.0953	2.7752	3.1755	3.8308	1.7713	3.1249		2.5853	1.7699	3.7873	4.3423	3.7773
H14	2.1914	3.4753	3.7573	2.8459	4.0597	2.8308	2.7752	1.0953	3.8308	3.1755	3.1249	1.7713	2.5853		3.7873	1.7699	3.7773	4.3423
H15	2.1850	2.7617	3.1120	3.5740	4.4329	2.7656	1.0968	3.4800	2.5413	3.7629	1.7731	3.7764	1.7699	3.7873		4.3367	3.7757	2.5612
H16	2.1850	2.7617	3.1120	3.5740	4.4329	2.7656	3.4800	1.0968	3.7629	2.5413	3.7764	1.7731	3.7873	1.7699	4.3367		2.5612	3.7757
H17	2.1906	1.0970	1.7714	4.4608	4.9779	2.7199	3.4736	2.7572	3.0362	2.4632	3.7512	3.0857	4.3423	3.7773	3.7757	2.5612		1.7746
H18	2.1906	1.0970	1.7714	4.4608	4.9779	2.7199	2.7572	3.4736	2.4632	3.0362	3.0857	3.7512	3.7773	4.3423	2.5612	3.7757	1.7746

picture of 1-Propanethiol, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.483	C1	C2	H17	111.394
C1	C2	H18	111.394	C1	C6	S4	113.105
C1	C6	H9	109.275	C1	C6	H10	109.275
C1	C7	H11	110.381	C1	C7	H13	111.762
C1	C7	H15	111.151	C1	C8	H12	110.381
C1	C8	H14	111.762	C1	C8	H16	111.151
C2	C1	C6	106.722	C2	C1	C7	109.112
C2	C1	C8	109.112	H3	C2	H17	107.721
H3	C2	H18	107.721	S4	C6	H9	108.401
S4	C6	H10	108.401	H5	S4	C6	95.890
C6	C1	C7	110.892	C6	C1	C8	110.892
C7	C1	C8	110.025	H9	C6	H10	108.270
H11	C7	H13	107.831	H11	C7	H15	107.878
H12	C8	H14	107.831	H12	C8	H16	107.878
H13	C7	H15	107.680	H14	C8	H16	107.680
H17	C2	H18	107.969

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	0.028	0.810
2	C	-0.498	-0.526
3	H	0.170	0.125
4	S	-0.098	-0.358
5	H	0.103	0.240
6	C	-0.451	-0.607
7	C	-0.498	-0.572
8	C	-0.498	-0.572
9	H	0.192	0.202
10	H	0.192	0.202
11	H	0.164	0.122
12	H	0.164	0.122
13	H	0.187	0.169
14	H	0.187	0.169
15	H	0.164	0.125
16	H	0.164	0.125
17	H	0.164	0.112
18	H	0.164	0.112

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

	x	y	z	Total
	-1.386	1.045	0.000	1.736
CHELPG
AIM
ESP	-1.420	1.030	0.000	1.754

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.676	3.309	0.000
y	3.309	-47.187	0.000
z	0.000	0.000	-48.500

Traceless
	x	y	z
x	2.167	3.309	0.000
y	3.309	-0.099	0.000
z	0.000	0.000	-2.068

Polar
3z²-r²	-4.137
x²-y²	1.511
xy	3.309
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	244.008
(<r²>)^1/2	15.621

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12S (1-Propanethiol, 2,2-dimethyl-)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Propanethiol, 2,2-dimethyl-)