CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-592.811929
Energy at 298.15K	-592.824771
Nuclear repulsion energy	315.228136

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3017	33.45
2	A'	3127	3006	53.09
3	A'	3121	3000	0.21
4	A'	3090	2970	16.04
5	A'	3054	2936	8.59
6	A'	3044	2926	19.74
7	A'	2487	2391	38.63
8	A'	1575	1514	16.89
9	A'	1565	1504	17.81
10	A'	1542	1482	0.05
11	A'	1517	1458	5.34
12	A'	1472	1415	12.85
13	A'	1443	1387	19.10
14	A'	1324	1273	15.80
15	A'	1301	1250	16.21
16	A'	1243	1195	16.26
17	A'	1079	1037	0.30
18	A'	975	937	1.01
19	A'	948	911	4.31
20	A'	861	828	12.31
21	A'	749	720	8.17
22	A'	686	659	1.39
23	A'	454	437	1.92
24	A'	392	377	0.08
25	A'	320	307	0.96
26	A'	270	259	0.08
27	A'	202	194	2.43
28	A"	3157	3035	15.16
29	A"	3134	3012	3.19
30	A"	3122	3001	28.52
31	A"	3119	2998	2.91
32	A"	3049	2931	25.66
33	A"	1563	1503	9.57
34	A"	1542	1482	0.41
35	A"	1536	1477	0.14
36	A"	1447	1391	21.89
37	A"	1333	1281	3.10
38	A"	1173	1128	3.38
39	A"	1075	1034	0.83
40	A"	1001	962	0.00
41	A"	965	927	0.42
42	A"	888	854	2.68
43	A"	414	398	0.12
44	A"	347	333	0.17
45	A"	287	275	0.04
46	A"	235	226	0.04
47	A"	147	141	9.29
48	A"	29	28	23.71

Unscaled Zero Point Vibrational Energy (zpe) 35271.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33902.5 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 B3PW91/3-21G

A	B	C
0.14429	0.05605	0.05575

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.804	0.000
C2	-0.914	2.049	0.000
H3	-0.302	2.960	0.000
S4	0.087	-2.046	0.000
H5	-1.003	-2.883	0.000
C6	-0.923	-0.425	0.000
C7	0.880	0.820	1.263
C8	0.880	0.820	-1.263
H9	-1.549	-0.427	0.897
H10	-1.549	-0.427	-0.897
H11	1.507	1.720	1.270
H12	1.507	1.720	-1.270
H13	1.529	-0.061	1.298
H14	1.529	-0.061	-1.298
H15	0.256	0.825	2.166
H16	0.256	0.825	-2.166
H17	-1.554	2.061	-0.892
H18	-1.554	2.061	0.892

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5445	2.1764	2.8512	3.8208	1.5369	1.5394	1.5394	2.1726	2.1726	2.1730	2.1730	2.1848	2.1848	2.1809	2.1809	2.1886	2.1886
C2	1.5445		1.0971	4.2153	4.9324	2.4738	2.5148	2.5148	2.7091	2.7091	2.7539	2.7539	3.4800	3.4800	2.7493	2.7493	1.0974	1.0974
H3	2.1764	1.0971		5.0202	5.8840	3.4407	2.7512	2.7512	3.7187	3.7187	2.5343	2.5343	3.7637	3.7637	3.0919	3.0919	1.7800	1.7800
S4	2.8512	4.2153	5.0202		1.3742	1.9096	3.2307	3.2307	2.4699	2.4699	4.2200	4.2200	2.7754	2.7754	3.5996	3.5996	4.5116	4.5116
H5	3.8208	4.9324	5.8840	1.3742		2.4591	4.3418	4.3418	2.6706	2.6706	5.3941	5.3941	4.0071	4.0071	4.4741	4.4741	5.0538	5.0538
C6	1.5369	2.4738	3.4407	1.9096	2.4591		2.5288	2.5288	1.0941	1.0941	3.4809	3.4809	2.7982	2.7982	2.7641	2.7641	2.7156	2.7156
C7	1.5394	2.5148	2.7512	3.2307	4.3418	2.5288		2.5263	2.7545	3.4816	1.0970	2.7600	1.0957	2.7855	1.0974	3.4853	3.4794	2.7568
C8	1.5394	2.5148	2.7512	3.2307	4.3418	2.5288	2.5263		3.4816	2.7545	2.7600	1.0970	2.7855	1.0957	3.4853	1.0974	2.7568	3.4794
H9	2.1726	2.7091	3.7187	2.4699	2.6706	1.0941	2.7545	3.4816		1.7947	3.7534	4.3180	3.1256	3.7985	2.5360	3.7690	3.0649	2.4885
H10	2.1726	2.7091	3.7187	2.4699	2.6706	1.0941	3.4816	2.7545	1.7947		4.3180	3.7534	3.7985	3.1256	3.7690	2.5360	2.4885	3.0649
H11	2.1730	2.7539	2.5343	4.2200	5.3941	3.4809	1.0970	2.7600	3.7534	4.3180		2.5390	1.7817	3.1251	1.7809	3.7643	3.7627	3.1031
H12	2.1730	2.7539	2.5343	4.2200	5.3941	3.4809	2.7600	1.0970	4.3180	3.7534	2.5390		3.1251	1.7817	3.7643	1.7809	3.1031	3.7627
H13	2.1848	3.4800	3.7637	2.7754	4.0071	2.7982	1.0957	2.7855	3.1256	3.7985	1.7817	3.1251		2.5961	1.7778	3.7955	4.3367	3.7652
H14	2.1848	3.4800	3.7637	2.7754	4.0071	2.7982	2.7855	1.0957	3.7985	3.1256	3.1251	1.7817	2.5961		3.7955	1.7778	3.7652	4.3367
H15	2.1809	2.7493	3.0919	3.5996	4.4741	2.7641	1.0974	3.4853	2.5360	3.7690	1.7809	3.7643	1.7778	3.7955		4.3316	3.7620	2.5351
H16	2.1809	2.7493	3.0919	3.5996	4.4741	2.7641	3.4853	1.0974	3.7690	2.5360	3.7643	1.7809	3.7955	1.7778	4.3316		2.5351	3.7620
H17	2.1886	1.0974	1.7800	4.5116	5.0538	2.7156	3.4794	2.7568	3.0649	2.4885	3.7627	3.1031	4.3367	3.7652	3.7620	2.5351		1.7836
H18	2.1886	1.0974	1.7800	4.5116	5.0538	2.7156	2.7568	3.4794	2.4885	3.0649	3.1031	3.7627	3.7652	4.3367	2.5351	3.7620	1.7836

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	109.791	C1	C2	H17	110.731
C1	C2	H18	110.731	C1	C6	S4	111.178
C1	C6	H9	110.198	C1	C6	H10	110.198
C1	C7	H11	109.890	C1	C7	H13	110.891
C1	C7	H15	110.484	C1	C8	H12	109.890
C1	C8	H14	110.891	C1	C8	H16	110.484
C2	C1	C6	106.801	C2	C1	C7	109.263
C2	C1	C8	109.263	H3	C2	H17	108.407
H3	C2	H18	108.407	S4	C6	H9	107.498
S4	C6	H10	107.498	H5	S4	C6	95.601
C6	C1	C7	110.576	C6	C1	C8	110.576
C7	C1	C8	110.281	H9	C6	H10	110.200
H11	C7	H13	108.697	H11	C7	H15	108.503
H12	C8	H14	108.697	H12	C8	H16	108.503
H13	C7	H15	108.313	H14	C8	H16	108.313
H17	C2	H18	108.706

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.550
3	H	0.213
4	S	-0.014
5	H	0.085
6	C	-0.595
7	C	-0.561
8	C	-0.561
9	H	0.245
10	H	0.245
11	H	0.206
12	H	0.206
13	H	0.234
14	H	0.234
15	H	0.204
16	H	0.204
17	H	0.206
18	H	0.206

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

	x	y	z	Total
	-1.615	1.180	0.000	2.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.065	3.713	0.000
y	3.713	-47.762	0.000
z	0.000	0.000	-48.734

Traceless
	x	y	z
x	2.183	3.713	0.000
y	3.713	-0.362	0.000
z	0.000	0.000	-1.821

Polar
3z²-r²	-3.642
x²-y²	1.697
xy	3.713
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>	246.008
(<r²>)^1/2	15.685

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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