CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A^'
1	2	no

Conformer 1 (C1)

Jump to S1C2

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

	hartrees
Energy at 0K	-595.571101
Energy at 298.15K
HF Energy	-595.571101
Nuclear repulsion energy	316.668976

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	49	49	9.87
2	A	143	141	4.62
3	A	192	190	1.23
4	A	219	217	0.04
5	A	257	255	0.10
6	A	261	259	0.01
7	A	304	302	0.25
8	A	317	315	0.13
9	A	377	374	0.19
10	A	391	388	0.00
11	A	436	432	1.07
12	A	681	675	0.18
13	A	750	744	3.94
14	A	840	833	3.69
15	A	852	845	2.87
16	A	909	902	0.91
17	A	912	904	0.24
18	A	925	917	0.15
19	A	929	922	1.19
20	A	1004	996	1.10
21	A	1014	1006	0.11
22	A	1101	1092	2.16
23	A	1174	1165	15.70
24	A	1229	1219	9.15
25	A	1249	1239	7.60
26	A	1254	1244	0.86
27	A	1340	1329	9.58
28	A	1347	1335	12.24
29	A	1373	1362	9.72
30	A	1418	1407	3.28
31	A	1426	1414	0.21
32	A	1433	1421	0.03
33	A	1433	1421	0.06
34	A	1452	1440	7.45
35	A	1455	1443	10.70
36	A	1465	1453	14.53
37	A	2625	2604	2.27
38	A	2951	2927	24.91
39	A	2955	2930	31.93
40	A	2959	2935	14.13
41	A	2969	2945	22.59
42	A	3019	2995	0.39
43	A	3022	2997	1.06
44	A	3024	2999	1.27
45	A	3026	3001	43.63
46	A	3029	3004	55.89
47	A	3031	3006	24.06
48	A	3038	3013	31.37

Unscaled Zero Point Vibrational Energy (zpe) 33778.3 cm^-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 33501.3 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 PBEPBE/6-311+G(3df,2p)

A	B	C
0.14408	0.05680	0.05643

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-0.005	0.002
C2	2.016	0.920	-0.149
H3	2.948	0.340	-0.075
S4	-2.026	-0.075	-0.004
H5	-2.846	0.998	0.045
C6	-0.459	0.888	-0.108
C7	0.851	-0.698	1.373
C8	0.812	-1.055	-1.121
H9	-0.454	1.626	0.706
H10	-0.444	1.424	-1.068
H11	1.766	-1.302	1.459
H12	1.738	-1.648	-1.076
H13	-0.010	-1.361	1.528
H14	-0.035	-1.751	-1.043
H15	0.856	0.041	2.189
H16	0.763	-0.578	-2.111
H17	2.014	1.430	-1.124
H18	2.035	1.688	0.638

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5396	2.1822	2.8214	3.7767	1.5431	1.5371	1.5377	2.1715	2.1724	2.1793	2.1800	2.1940	2.1973	2.1879	2.1898	2.1940	2.1929
C2	1.5396		1.0997	4.1655	4.8670	2.4758	2.5081	2.5084	2.7081	2.6738	2.7541	2.7438	3.4815	3.4838	2.7541	2.7679	1.1001	1.1001
H3	2.1822	1.0997		4.9918	5.8326	3.4509	2.7511	2.7567	3.7199	3.6964	2.5389	2.5333	3.7700	3.7690	3.0966	3.1241	1.7777	1.7774
S4	2.8214	4.1655	4.9918		1.3520	1.8426	3.2502	3.2041	2.4231	2.4254	4.2459	4.2179	2.8393	2.8021	3.6234	3.5320	4.4544	4.4735
H5	3.7767	4.8670	5.8326	1.3520		2.3947	4.2797	4.3546	2.5603	2.6814	5.3450	5.4105	3.9760	4.0798	4.3845	4.4902	5.0173	4.9652
C6	1.5431	2.4758	3.4509	1.8426	2.3947		2.5350	2.5339	1.0988	1.0992	3.4936	3.4923	2.8171	2.8319	2.7790	2.7673	2.7278	2.7230
C7	1.5371	2.5081	2.7511	3.2502	4.2797	2.5350		2.5198	2.7478	3.4837	1.0997	2.7727	1.0984	2.7807	1.1003	3.4873	3.4804	2.7629
C8	1.5377	2.5084	2.7567	3.2041	4.3546	2.5339	2.5198		3.4833	2.7797	2.7618	1.0997	2.7904	1.0992	3.4866	1.1002	2.7600	3.4802
H9	2.1715	2.7081	3.7199	2.4231	2.5603	1.0988	2.7478	3.4833		1.7856	3.7512	4.3246	3.1298	3.8263	2.5355	3.7788	3.0789	2.4906
H10	2.1724	2.6738	3.6964	2.4254	2.6814	1.0992	3.4837	2.7797	1.7856		4.3243	3.7676	3.8313	3.2009	3.7693	2.5600	2.4584	3.0202
H11	2.1793	2.7541	2.5389	4.2459	5.3450	3.4936	1.0997	2.7618	3.7512	4.3243		2.5591	1.7790	3.1156	1.7785	3.7784	3.7678	3.1125
H12	2.1800	2.7438	2.5333	4.2179	5.4105	3.4923	2.7727	1.0997	4.3246	3.7676	2.5591		3.1495	1.7761	3.7800	1.7789	3.0902	3.7622
H13	2.1940	3.4815	3.7700	2.8393	3.9760	2.8171	1.0984	2.7904	3.1298	3.8313	1.7790	3.1495		2.6002	1.7755	3.8016	4.3494	3.7778
H14	2.1973	3.4838	3.7690	2.8021	4.0798	2.8319	2.7807	1.0992	3.8263	3.2009	3.1156	1.7761	2.6002		3.8010	1.7758	3.7842	4.3514
H15	2.1879	2.7541	3.0966	3.6234	4.3845	2.7790	1.1003	3.4866	2.5355	3.7693	1.7785	3.7800	1.7755	3.8010		4.3451	3.7742	2.5513
H16	2.1898	2.7679	3.1241	3.5320	4.4902	2.7673	3.4873	1.1002	3.7788	2.5600	3.7784	1.7789	3.8016	1.7758	4.3451		2.5631	3.7825
H17	2.1940	1.1001	1.7777	4.4544	5.0173	2.7278	3.4804	2.7600	3.0789	2.4584	3.7678	3.0902	4.3494	3.7842	3.7742	2.5631		1.7807
H18	2.1929	1.1001	1.7774	4.4735	4.9652	2.7230	2.7629	3.4802	2.4906	3.0202	3.1125	3.7622	3.7778	4.3514	2.5513	3.7825	1.7807

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	110.430	C1	C2	H17	111.346
C1	C2	H18	111.253	C1	C6	S4	112.583
C1	C6	H9	109.406	C1	C6	H10	109.453
C1	C7	H11	110.387	C1	C7	H13	111.628
C1	C7	H15	111.028	C1	C8	H12	110.385
C1	C8	H14	111.798	C1	C8	H16	111.142
C2	C1	C6	106.853	C2	C1	C7	109.209
C2	C1	C8	109.199	H3	C2	H17	107.819
H3	C2	H18	107.791	S4	C6	H9	108.256
S4	C6	H10	108.408	H5	S4	C6	95.890
C6	C1	C7	110.775	C6	C1	C8	110.662
C7	C1	C8	110.067	H9	C6	H10	108.652
H11	C7	H13	108.060	H11	C7	H15	107.882
H12	C8	H14	107.745	H12	C8	H16	107.928
H13	C7	H15	107.712	H14	C8	H16	107.682
H17	C2	H18	108.056

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.358
2	C	-0.235
3	H	0.126
4	S	-0.396
5	H	0.148
6	C	-0.149
7	C	-0.198
8	C	-0.202
9	H	0.139
10	H	0.137
11	H	0.120
12	H	0.120
13	H	0.134
14	H	0.133
15	H	0.115
16	H	0.114
17	H	0.126
18	H	0.125

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

	x	y	z	Total
	1.083	1.126	-0.035	1.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.964	-2.773	-0.193
y	-2.773	-46.929	0.020
z	-0.193	0.020	-49.729

Traceless
	x	y	z
x	-0.635	-2.773	-0.193
y	-2.773	2.417	0.020
z	-0.193	0.020	-1.783

Polar
3z²-r²	-3.565
x²-y²	-2.035
xy	-2.773
xz	-0.193
yz	0.020

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

	x	y	z
x	15.020	0.191	-0.043
y	0.191	12.148	0.003
z	-0.043	0.003	12.201

<r²> (average value of r²) Å²

<r²>	244.774
(<r²>)^1/2	15.645

Conformer 2 ()

Jump to S1C1

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

	hartrees
Energy at 0K	-595.571101
Energy at 298.15K	-595.561208
Nuclear repulsion energy	316.668976

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3038	3013	31.37
2	A	3031	3006	24.06
3	A	3029	3004	55.89
4	A	3026	3001	43.63
5	A	3024	2999	1.27
6	A	3022	2997	1.06
7	A	3019	2995	0.39
8	A	2969	2945	22.59
9	A	2959	2935	14.13
10	A	2955	2930	31.93
11	A	2951	2927	24.91
12	A	2625	2604	2.27
13	A	1465	1453	14.53
14	A	1455	1443	10.70
15	A	1452	1440	7.45
16	A	1433	1421	0.06
17	A	1433	1421	0.03
18	A	1426	1414	0.21
19	A	1418	1407	3.28
20	A	1373	1362	9.72
21	A	1347	1335	12.24
22	A	1340	1329	9.58
23	A	1254	1244	0.86
24	A	1249	1239	7.60
25	A	1229	1219	9.15
26	A	1174	1165	15.70
27	A	1101	1092	2.16
28	A	1014	1006	0.11
29	A	1004	996	1.10
30	A	929	922	1.19
31	A	925	917	0.15
32	A	912	904	0.24
33	A	909	902	0.91
34	A	852	845	2.87
35	A	840	833	3.69
36	A	750	744	3.94
37	A	681	675	0.18
38	A	436	432	1.07
39	A	391	388	0.00
40	A	377	374	0.19
41	A	317	315	0.13
42	A	304	302	0.25
43	A	261	259	0.01
44	A	257	255	0.10
45	A	219	217	0.04
46	A	192	190	1.23
47	A	143	141	4.62
48	A	49	49	9.87

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311+G(3df,2p)

A	B	C
0.14408	0.05680	0.05643

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-0.005	0.002
C2	2.016	0.920	-0.149
H3	2.948	0.340	-0.075
S4	-2.026	-0.075	-0.004
H5	-2.846	0.998	0.045
C6	-0.459	0.888	-0.108
C7	0.851	-0.698	1.373
C8	0.812	-1.055	-1.121
H9	-0.454	1.626	0.706
H10	-0.444	1.424	-1.068
H11	1.766	-1.302	1.459
H12	1.738	-1.648	-1.076
H13	-0.010	-1.361	1.528
H14	-0.035	-1.751	-1.043
H15	0.856	0.041	2.189
H16	0.763	-0.578	-2.111
H17	2.014	1.430	-1.124
H18	2.035	1.688	0.638

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5396	2.1822	2.8214	3.7767	1.5431	1.5371	1.5377	2.1715	2.1724	2.1793	2.1800	2.1940	2.1973	2.1879	2.1898	2.1940	2.1929
C2	1.5396		1.0997	4.1655	4.8670	2.4758	2.5081	2.5084	2.7081	2.6738	2.7541	2.7438	3.4815	3.4838	2.7541	2.7679	1.1001	1.1001
H3	2.1822	1.0997		4.9918	5.8326	3.4509	2.7511	2.7567	3.7199	3.6964	2.5389	2.5333	3.7700	3.7690	3.0966	3.1241	1.7777	1.7774
S4	2.8214	4.1655	4.9918		1.3520	1.8426	3.2502	3.2041	2.4231	2.4254	4.2459	4.2179	2.8393	2.8021	3.6234	3.5320	4.4544	4.4735
H5	3.7767	4.8670	5.8326	1.3520		2.3947	4.2797	4.3546	2.5603	2.6814	5.3450	5.4105	3.9760	4.0798	4.3845	4.4902	5.0173	4.9652
C6	1.5431	2.4758	3.4509	1.8426	2.3947		2.5350	2.5339	1.0988	1.0992	3.4936	3.4923	2.8171	2.8319	2.7790	2.7673	2.7278	2.7230
C7	1.5371	2.5081	2.7511	3.2502	4.2797	2.5350		2.5198	2.7478	3.4837	1.0997	2.7727	1.0984	2.7807	1.1003	3.4873	3.4804	2.7629
C8	1.5377	2.5084	2.7567	3.2041	4.3546	2.5339	2.5198		3.4833	2.7797	2.7618	1.0997	2.7904	1.0992	3.4866	1.1002	2.7600	3.4802
H9	2.1715	2.7081	3.7199	2.4231	2.5603	1.0988	2.7478	3.4833		1.7856	3.7512	4.3246	3.1298	3.8263	2.5355	3.7788	3.0789	2.4906
H10	2.1724	2.6738	3.6964	2.4254	2.6814	1.0992	3.4837	2.7797	1.7856		4.3243	3.7676	3.8313	3.2009	3.7693	2.5600	2.4584	3.0202
H11	2.1793	2.7541	2.5389	4.2459	5.3450	3.4936	1.0997	2.7618	3.7512	4.3243		2.5591	1.7790	3.1156	1.7785	3.7784	3.7678	3.1125
H12	2.1800	2.7438	2.5333	4.2179	5.4105	3.4923	2.7727	1.0997	4.3246	3.7676	2.5591		3.1495	1.7761	3.7800	1.7789	3.0902	3.7622
H13	2.1940	3.4815	3.7700	2.8393	3.9760	2.8171	1.0984	2.7904	3.1298	3.8313	1.7790	3.1495		2.6002	1.7755	3.8016	4.3494	3.7778
H14	2.1973	3.4838	3.7690	2.8021	4.0798	2.8319	2.7807	1.0992	3.8263	3.2009	3.1156	1.7761	2.6002		3.8010	1.7758	3.7842	4.3514
H15	2.1879	2.7541	3.0966	3.6234	4.3845	2.7790	1.1003	3.4866	2.5355	3.7693	1.7785	3.7800	1.7755	3.8010		4.3451	3.7742	2.5513
H16	2.1898	2.7679	3.1241	3.5320	4.4902	2.7673	3.4873	1.1002	3.7788	2.5600	3.7784	1.7789	3.8016	1.7758	4.3451		2.5631	3.7825
H17	2.1940	1.1001	1.7777	4.4544	5.0173	2.7278	3.4804	2.7600	3.0789	2.4584	3.7678	3.0902	4.3494	3.7842	3.7742	2.5631		1.7807
H18	2.1929	1.1001	1.7774	4.4735	4.9652	2.7230	2.7629	3.4802	2.4906	3.0202	3.1125	3.7622	3.7778	4.3514	2.5513	3.7825	1.7807

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H3	110.430	C1	C2	H17	111.346
C1	C2	H18	111.253	C1	C6	S4	112.583
C1	C6	H9	109.406	C1	C6	H10	109.453
C1	C7	H11	110.387	C1	C7	H13	111.628
C1	C7	H15	111.028	C1	C8	H12	110.385
C1	C8	H14	111.798	C1	C8	H16	111.142
C2	C1	C6	106.853	C2	C1	C7	109.209
C2	C1	C8	109.199	H3	C2	H17	107.819
H3	C2	H18	107.791	S4	C6	H9	108.256
S4	C6	H10	108.408	H5	S4	C6	95.890
C6	C1	C7	110.775	C6	C1	C8	110.662
C7	C1	C8	110.067	H9	C6	H10	108.652
H11	C7	H13	108.060	H11	C7	H15	107.882
H12	C8	H14	107.745	H12	C8	H16	107.928
H13	C7	H15	107.712	H14	C8	H16	107.682
H17	C2	H18	108.056

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.358
2	C	-0.235
3	H	0.126
4	S	-0.396
5	H	0.148
6	C	-0.149
7	C	-0.198
8	C	-0.202
9	H	0.139
10	H	0.137
11	H	0.120
12	H	0.120
13	H	0.134
14	H	0.133
15	H	0.115
16	H	0.114
17	H	0.126
18	H	0.125

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

	x	y	z	Total
	1.083	1.126	-0.035	1.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.964	-2.773	-0.193
y	-2.773	-46.929	0.020
z	-0.193	0.020	-49.729

Traceless
	x	y	z
x	-0.635	-2.773	-0.193
y	-2.773	2.417	0.020
z	-0.193	0.020	-1.783

Polar
3z²-r²	-3.565
x²-y²	-2.035
xy	-2.773
xz	-0.193
yz	0.020

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

	x	y	z
x	15.020	0.191	-0.043
y	0.191	12.148	0.003
z	-0.043	0.003	12.201

<r²> (average value of r²) Å²

<r²>	244.774
(<r²>)^1/2	15.645

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

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

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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