CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-593.937035
Energy at 298.15K	-593.950326
Nuclear repulsion energy	317.873804

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	2937	67.58
2	A'	3217	2923	105.61
3	A'	3206	2913	3.27
4	A'	3192	2900	27.55
5	A'	3161	2872	13.95
6	A'	3148	2860	27.52
7	A'	2861	2600	3.74
8	A'	1636	1486	12.13
9	A'	1629	1480	8.22
10	A'	1609	1461	1.87
11	A'	1602	1455	3.41
12	A'	1558	1416	6.97
13	A'	1527	1387	5.38
14	A'	1436	1305	13.95
15	A'	1382	1256	12.92
16	A'	1324	1203	15.86
17	A'	1142	1038	0.23
18	A'	1039	944	0.15
19	A'	1000	909	0.36
20	A'	953	866	5.16
21	A'	822	747	4.52
22	A'	732	665	0.31
23	A'	487	443	1.66
24	A'	418	380	0.17
25	A'	339	308	0.39
26	A'	283	257	0.00
27	A'	216	196	1.44
28	A"	3240	2944	29.86
29	A"	3225	2931	4.63
30	A"	3208	2915	44.59
31	A"	3204	2911	0.82
32	A"	3152	2864	40.17
33	A"	1627	1478	4.68
34	A"	1605	1458	0.20
35	A"	1601	1455	0.12
36	A"	1532	1392	8.00
37	A"	1411	1282	1.25
38	A"	1246	1132	1.61
39	A"	1137	1033	1.24
40	A"	1040	945	0.01
41	A"	1011	919	0.00
42	A"	945	859	1.33
43	A"	440	399	0.00
44	A"	353	321	0.19
45	A"	294	267	0.00
46	A"	235	214	0.46
47	A"	161	147	9.23
48	A"	68	61	9.85

Unscaled Zero Point Vibrational Energy (zpe) 36942.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33566.3 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 HF/6-311+G(3df,2p)

A	B	C
0.14526	0.05677	0.05636

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	0.415	0.000
C2	1.192	1.862	0.000
H3	2.276	1.879	0.000
S4	-1.685	-1.140	0.000
H5	-2.933	-0.694	0.000
C6	-0.863	0.492	0.000
C7	1.192	-0.298	1.256
C8	1.192	-0.298	-1.256
H9	-1.194	1.032	0.876
H10	-1.194	1.032	-0.876
H11	2.275	-0.272	1.282
H12	2.275	-0.272	-1.282
H13	0.885	-1.336	1.286
H14	0.885	-1.336	-1.286
H15	0.825	0.182	2.157
H16	0.825	0.182	-2.157
H17	0.852	2.401	-0.877
H18	0.852	2.401	0.877

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5357	2.1686	2.8264	3.7752	1.5404	1.5335	1.5335	2.1547	2.1547	2.1625	2.1625	2.1827	2.1827	2.1742	2.1742	2.1783	2.1783
C2	1.5357		1.0841	4.1571	4.8523	2.4690	2.4980	2.4980	2.6732	2.6732	2.7152	2.7152	3.4598	3.4598	2.7576	2.7576	1.0846	1.0846
H3	2.1686	1.0841		4.9796	5.8095	3.4311	2.7369	2.7369	3.6771	3.6771	2.5045	2.5045	3.7311	3.7311	3.1036	3.1036	1.7521	1.7521
S4	2.8264	4.1571	4.9796		1.3257	1.8275	3.2493	3.2493	2.3931	2.3931	4.2518	4.2518	2.8803	2.8803	3.5636	3.5636	4.4432	4.4432
H5	3.7752	4.8523	5.8095	1.3257		2.3861	4.3297	4.3297	2.6025	2.6025	5.3805	5.3805	4.0798	4.0798	4.4209	4.4209	4.9674	4.9674
C6	1.5404	2.4690	3.4311	1.8275	2.3861		2.5343	2.5343	1.0810	1.0810	3.4754	3.4754	2.8377	2.8377	2.7563	2.7563	2.7117	2.7117
C7	1.5335	2.4980	2.7369	3.2493	4.3297	2.5343		2.5111	2.7575	3.4648	1.0843	2.7596	1.0824	2.7626	1.0848	3.4652	3.4570	2.7468
C8	1.5335	2.4980	2.7369	3.2493	4.3297	2.5343	2.5111		3.4648	2.7575	2.7596	1.0843	2.7626	1.0824	3.4652	1.0848	2.7468	3.4570
H9	2.1547	2.6732	3.6771	2.3931	2.6025	1.0810	2.7575	3.4648		1.7525	3.7285	4.2891	3.1775	3.8217	2.5374	3.7413	3.0221	2.4614
H10	2.1547	2.6732	3.6771	2.3931	2.6025	1.0810	3.4648	2.7575	1.7525		4.2891	3.7285	3.8217	3.1775	3.7413	2.5374	2.4614	3.0221
H11	2.1625	2.7152	2.5045	4.2518	5.3805	3.4754	1.0843	2.7596	3.7285	4.2891		2.5645	1.7502	3.1083	1.7532	3.7596	3.7201	3.0560
H12	2.1625	2.7152	2.5045	4.2518	5.3805	3.4754	2.7596	1.0843	4.2891	3.7285	2.5645		3.1083	1.7502	3.7596	1.7532	3.0560	3.7201
H13	2.1827	3.4598	3.7311	2.8803	4.0798	2.8377	1.0824	2.7626	3.1775	3.8217	1.7502	3.1083		2.5728	1.7507	3.7632	4.3182	3.7593
H14	2.1827	3.4598	3.7311	2.8803	4.0798	2.8377	2.7626	1.0824	3.8217	3.1775	3.1083	1.7502	2.5728		3.7632	1.7507	3.7593	4.3182
H15	2.1742	2.7576	3.1036	3.5636	4.4209	2.7563	1.0848	3.4652	2.5374	3.7413	1.7532	3.7596	1.7507	3.7632		4.3131	3.7588	2.5614
H16	2.1742	2.7576	3.1036	3.5636	4.4209	2.7563	3.4652	1.0848	3.7413	2.5374	3.7596	1.7532	3.7632	1.7507	4.3131		2.5614	3.7588
H17	2.1783	1.0846	1.7521	4.4432	4.9674	2.7117	3.4570	2.7468	3.0221	2.4614	3.7201	3.0560	4.3182	3.7593	3.7588	2.5614		1.7546
H18	2.1783	1.0846	1.7521	4.4432	4.9674	2.7117	2.7468	3.4570	2.4614	3.0221	3.0560	3.7201	3.7593	4.3182	2.5614	3.7588	1.7546

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	110.557	C1	C2	H17	111.304
C1	C2	H18	111.304	C1	C6	S4	113.841
C1	C6	H9	109.311	C1	C6	H10	109.311
C1	C7	H11	110.216	C1	C7	H13	111.952
C1	C7	H15	111.127	C1	C8	H12	110.216
C1	C8	H14	111.952	C1	C8	H16	111.127
C2	C1	C6	106.762	C2	C1	C7	108.961
C2	C1	C8	108.961	H3	C2	H17	107.780
H3	C2	H18	107.780	S4	C6	H9	107.963
S4	C6	H10	107.963	H5	S4	C6	97.068
C6	C1	C7	111.070	C6	C1	C8	111.070
C7	C1	C8	109.926	H9	C6	H10	108.307
H11	C7	H13	107.759	H11	C7	H15	107.854
H12	C8	H14	107.759	H12	C8	H16	107.854
H13	C7	H15	107.771	H14	C8	H16	107.771
H17	C2	H18	107.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.049
2	C	-0.324
3	H	0.132
4	S	-0.379
5	H	0.126
6	C	-0.320
7	C	-0.299
8	C	-0.299
9	H	0.141
10	H	0.141
11	H	0.126
12	H	0.126
13	H	0.135
14	H	0.135
15	H	0.124
16	H	0.124
17	H	0.131
18	H	0.131

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

	x	y	z	Total
	0.288	1.684	0.000	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.509	-2.308	0.000
y	-2.308	-50.161	0.000
z	0.000	0.000	-49.588

Traceless
	x	y	z
x	4.365	-2.308	0.000
y	-2.308	-2.612	0.000
z	0.000	0.000	-1.753

Polar
3z²-r²	-3.505
x²-y²	4.652
xy	-2.308
xz	0.000
yz	0.000

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

	x	y	z
x	12.434	1.196	0.000
y	1.196	11.768	0.000
z	0.000	0.000	10.865

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

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