CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-595.939884
Energy at 298.15K
HF Energy	-595.939884
Nuclear repulsion energy	316.618961

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3015	53.38
2	A'	3047	3004	82.78
3	A'	3040	2998	0.24
4	A'	2995	2953	29.46
5	A'	2981	2939	16.65
6	A'	2970	2929	29.66
7	A'	2641	2604	6.55
8	A'	1488	1468	10.76
9	A'	1480	1459	8.95
10	A'	1458	1438	0.01
11	A'	1446	1426	3.46
12	A'	1402	1383	7.11
13	A'	1368	1348	6.74
14	A'	1280	1262	12.89
15	A'	1244	1227	9.78
16	A'	1195	1178	12.50
17	A'	1030	1016	0.11
18	A'	938	925	0.70
19	A'	911	899	0.76
20	A'	851	839	5.11
21	A'	744	733	4.88
22	A'	678	668	0.32
23	A'	443	437	1.47
24	A'	385	380	0.13
25	A'	307	303	0.31
26	A'	241	238	0.02
27	A'	196	193	1.35
28	A"	3053	3010	14.93
29	A"	3048	3005	43.05
30	A"	3041	2998	10.71
31	A"	3039	2996	3.98
32	A"	2975	2933	39.84
33	A"	1478	1457	4.76
34	A"	1457	1436	0.00
35	A"	1452	1432	0.17
36	A"	1374	1354	8.58
37	A"	1275	1257	0.98
38	A"	1128	1112	2.40
39	A"	1027	1013	1.05
40	A"	944	930	0.01
41	A"	922	909	0.02
42	A"	861	849	1.40
43	A"	406	400	0.00
44	A"	325	320	0.13
45	A"	263	259	0.02
46	A"	205	202	0.05
47	A"	125	124	3.33
48	A"	43i	43i	11.81

Unscaled Zero Point Vibrational Energy (zpe) 34084.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 33607.3 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 B97D3/cc-pVTZ

A	B	C
0.14426	0.05661	0.05622

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.672	0.428	0.000
C2	1.184	1.881	0.000
H3	2.279	1.897	0.000
S4	-1.666	-1.169	0.000
H5	-2.933	-0.711	0.000
C6	-0.869	0.501	0.000
C7	1.184	-0.289	1.260
C8	1.184	-0.289	-1.260
H9	-1.208	1.041	0.889
H10	-1.208	1.041	-0.889
H11	2.279	-0.278	1.283
H12	2.279	-0.278	-1.283
H13	0.855	-1.331	1.291
H14	0.855	-1.331	-1.291
H15	0.820	0.205	2.167
H16	0.820	0.205	-2.167
H17	0.838	2.423	-0.887
H18	0.838	2.423	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		1.5401	2.1779	2.8306	3.7801	1.5420	1.5373	1.5373	2.1675	2.1675	2.1749	2.1749	2.1898	2.1898	2.1835	2.1835	2.1892	2.1892
C2	1.5401		1.0952	4.1736	4.8648	2.4736	2.5083	2.5083	2.6868	2.6868	2.7397	2.7397	3.4770	3.4770	2.7631	2.7631	1.0956	1.0956
H3	2.1779	1.0952		4.9962	5.8283	3.4440	2.7503	2.7503	3.6995	3.6995	2.5259	2.5259	3.7574	3.7574	3.1126	3.1126	1.7718	1.7718
S4	2.8306	4.1736	4.9962		1.3473	1.8497	3.2377	3.2377	2.4247	2.4247	4.2426	4.2426	2.8365	2.8365	3.5723	3.5723	4.4670	4.4670
H5	3.7801	4.8648	5.8283	1.3473		2.3934	4.3261	4.3261	2.6138	2.6138	5.3849	5.3849	4.0494	4.0494	4.4293	4.4293	4.9828	4.9828
C6	1.5420	2.4736	3.4440	1.8497	2.3934		2.5347	2.5347	1.0937	1.0937	3.4875	3.4875	2.8272	2.8272	2.7631	2.7631	2.7194	2.7194
C7	1.5373	2.5083	2.7503	3.2377	4.3261	2.5347		2.5192	2.7619	3.4793	1.0952	2.7685	1.0937	2.7748	1.0955	3.4811	3.4755	2.7585
C8	1.5373	2.5083	2.7503	3.2377	4.3261	2.5347	2.5192		3.4793	2.7619	2.7685	1.0952	2.7748	1.0937	3.4811	1.0955	2.7585	3.4755
H9	2.1675	2.6868	3.6995	2.4247	2.6138	1.0937	2.7619	3.4793		1.7772	3.7492	4.3148	3.1692	3.8251	2.5387	3.7613	3.0416	2.4695
H10	2.1675	2.6868	3.6995	2.4247	2.6138	1.0937	3.4793	2.7619	1.7772		4.3148	3.7492	3.8251	3.1692	3.7613	2.5387	2.4695	3.0416
H11	2.1749	2.7397	2.5259	4.2426	5.3849	3.4875	1.0952	2.7685	3.7492	4.3148		2.5663	1.7711	3.1243	1.7733	3.7771	3.7524	3.0867
H12	2.1749	2.7397	2.5259	4.2426	5.3849	3.4875	2.7685	1.0952	4.3148	3.7492	2.5663		3.1243	1.7711	3.7771	1.7733	3.0867	3.7524
H13	2.1898	3.4770	3.7574	2.8365	4.0494	2.8272	1.0937	2.7748	3.1692	3.8251	1.7711	3.1243		2.5814	1.7692	3.7839	4.3398	3.7755
H14	2.1898	3.4770	3.7574	2.8365	4.0494	2.8272	2.7748	1.0937	3.8251	3.1692	3.1243	1.7711	2.5814		3.7839	1.7692	3.7755	4.3398
H15	2.1835	2.7631	3.1126	3.5723	4.4293	2.7631	1.0955	3.4811	2.5387	3.7613	1.7733	3.7771	1.7692	3.7839		4.3340	3.7741	2.5602
H16	2.1835	2.7631	3.1126	3.5723	4.4293	2.7631	3.4811	1.0955	3.7613	2.5387	3.7771	1.7733	3.7839	1.7692	4.3340		2.5602	3.7741
H17	2.1892	1.0956	1.7718	4.4670	4.9828	2.7194	3.4755	2.7585	3.0416	2.4695	3.7524	3.0867	4.3398	3.7755	3.7741	2.5602		1.7741
H18	2.1892	1.0956	1.7718	4.4670	4.9828	2.7194	2.7585	3.4755	2.4695	3.0416	3.0867	3.7524	3.7755	4.3398	2.5602	3.7741	1.7741

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	110.461	C1	C2	H17	111.238
C1	C2	H18	111.238	C1	C6	S4	113.397
C1	C6	H9	109.332	C1	C6	H10	109.332
C1	C7	H11	110.340	C1	C7	H13	111.712
C1	C7	H15	111.005	C1	C8	H12	110.340
C1	C8	H14	111.712	C1	C8	H16	111.005
C2	C1	C6	106.760	C2	C1	C7	108.999
C2	C1	C8	108.999	H3	C2	H17	107.856
H3	C2	H18	107.856	S4	C6	H9	108.165
S4	C6	H10	108.165	H5	S4	C6	96.195
C6	C1	C7	110.981	C6	C1	C8	110.981
C7	C1	C8	110.027	H9	C6	H10	108.324
H11	C7	H13	107.911	H11	C7	H15	107.974
H12	C8	H14	107.911	H12	C8	H16	107.974
H13	C7	H15	107.754	H14	C8	H16	107.754
H17	C2	H18	108.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.123
2	C	-0.263
3	H	0.077
4	S	-0.177
5	H	0.071
6	C	-0.131
7	C	-0.254
8	C	-0.254
9	H	0.091
10	H	0.091
11	H	0.074
12	H	0.074
13	H	0.091
14	H	0.091
15	H	0.073
16	H	0.073
17	H	0.075
18	H	0.075

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

	x	y	z	Total
	0.238	1.531	0.000	1.550
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.283	-2.003	0.000
y	-2.003	-49.621	0.000
z	0.000	0.000	-49.163

Traceless
	x	y	z
x	4.109	-2.003	0.000
y	-2.003	-2.398	0.000
z	0.000	0.000	-1.711

Polar
3z²-r²	-3.422
x²-y²	4.338
xy	-2.003
xz	0.000
yz	0.000

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

	x	y	z
x	13.243	1.276	0.000
y	1.276	12.370	0.000
z	0.000	0.000	10.848

<r²> (average value of r²) Å²

<r²>	244.850
(<r²>)^1/2	15.648

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

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