CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-45.440076
Energy at 298.15K	-45.452663
Nuclear repulsion energy	145.545523

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 B1B95/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3027	90.04
2	A'	3155	3021	105.02
3	A'	3149	3015	0.41
4	A'	3087	2956	37.30
5	A'	3056	2926	17.81
6	A'	3048	2919	41.31
7	A'	2512	2405	64.47
8	A'	1521	1456	24.46
9	A'	1514	1450	13.02
10	A'	1493	1430	1.35
11	A'	1472	1409	3.73
12	A'	1438	1377	15.52
13	A'	1410	1350	19.90
14	A'	1326	1270	13.09
15	A'	1305	1249	16.02
16	A'	1241	1188	19.47
17	A'	1047	1003	0.19
18	A'	962	921	5.45
19	A'	954	914	2.82
20	A'	859	823	9.82
21	A'	758	726	6.26
22	A'	685	656	1.06
23	A'	439	420	1.35
24	A'	371	355	0.10
25	A'	300	288	0.79
26	A'	257	246	0.05
27	A'	200	191	1.82
28	A"	3166	3031	51.54
29	A"	3158	3024	10.35
30	A"	3148	3015	44.64
31	A"	3145	3011	3.87
32	A"	3053	2923	52.16
33	A"	1513	1449	9.40
34	A"	1495	1431	0.05
35	A"	1487	1424	0.93
36	A"	1419	1358	26.93
37	A"	1323	1267	2.49
38	A"	1149	1100	4.95
39	A"	1054	1009	1.23
40	A"	964	923	0.03
41	A"	954	913	1.33
42	A"	888	851	5.15
43	A"	388	372	0.23
44	A"	324	310	0.54
45	A"	261	250	0.00
46	A"	230	220	0.48
47	A"	143	137	13.64
48	A"	20	20	22.92

Unscaled Zero Point Vibrational Energy (zpe) 35001.7 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 33514.1 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 B1B95/CEP-31G

A	B	C
0.14198	0.05524	0.05487

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.675	0.447	0.000
C2	1.190	1.913	0.000
H3	2.292	1.930	0.000
S4	-1.670	-1.213	0.000
H5	-2.982	-0.763	0.000
C6	-0.874	0.521	0.000
C7	1.190	-0.276	1.270
C8	1.190	-0.276	-1.270
H9	-1.225	1.050	0.899
H10	-1.225	1.050	-0.899
H11	2.293	-0.276	1.289
H12	2.293	-0.276	-1.289
H13	0.846	-1.321	1.304
H14	0.846	-1.321	-1.304
H15	0.832	0.227	2.184
H16	0.832	0.227	-2.184
H17	0.842	2.458	-0.893
H18	0.842	2.458	0.893

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5535	2.1945	2.8730	3.8524	1.5509	1.5496	1.5496	2.1872	2.1872	2.1913	2.1913	2.2035	2.2035	2.2007	2.2007	2.2071	2.2071
C2	1.5535		1.1021	4.2367	4.9569	2.4897	2.5304	2.5304	2.7178	2.7178	2.7692	2.7692	3.5037	3.5037	2.7819	2.7819	1.1031	1.1031
H3	2.1945	1.1021		5.0575	5.9225	3.4658	2.7741	2.7741	3.7357	3.7357	2.5557	2.5557	3.7902	3.7902	3.1310	3.1310	1.7828	1.7828
S4	2.8730	4.2367	5.0575		1.3877	1.9078	3.2666	3.2666	2.4757	2.4757	4.2708	4.2708	2.8352	2.8352	3.6199	3.6199	4.5374	4.5374
H5	3.8524	4.9569	5.9225	1.3877		2.4685	4.3888	4.3888	2.6803	2.6803	5.4521	5.4521	4.0824	4.0824	4.5056	4.5056	5.0798	5.0798
C6	1.5509	2.4897	3.4658	1.9078	2.4685		2.5513	2.5513	1.1008	1.1008	3.5107	3.5107	2.8373	2.8373	2.7869	2.7869	2.7382	2.7382
C7	1.5496	2.5304	2.7741	3.2666	4.3888	2.5513		2.5404	2.7808	3.5069	1.1026	2.7868	1.1012	2.7994	1.1031	3.5091	3.5039	2.7818
C8	1.5496	2.5304	2.7741	3.2666	4.3888	2.5513	2.5404		3.5069	2.7808	2.7868	1.1026	2.7994	1.1012	3.5091	1.1031	2.7818	3.5039
H9	2.1872	2.7178	3.7357	2.4757	2.6803	1.1008	2.7808	3.5069		1.7973	3.7801	4.3502	3.1748	3.8426	2.5618	3.7965	3.0771	2.5015
H10	2.1872	2.7178	3.7357	2.4757	2.6803	1.1008	3.5069	2.7808	1.7973		4.3502	3.7801	3.8426	3.1748	3.7965	2.5618	2.5015	3.0771
H11	2.1913	2.7692	2.5557	4.2708	5.4521	3.5107	1.1026	2.7868	3.7801	4.3502		2.5786	1.7849	3.1479	1.7855	3.8016	3.7874	3.1205
H12	2.1913	2.7692	2.5557	4.2708	5.4521	3.5107	2.7868	1.1026	4.3502	3.7801	2.5786		3.1479	1.7849	3.8016	1.7855	3.1205	3.7874
H13	2.2035	3.5037	3.7902	2.8352	4.0824	2.8373	1.1012	2.7994	3.1748	3.8426	1.7849	3.1479		2.6075	1.7814	3.8162	4.3717	3.8017
H14	2.2035	3.5037	3.7902	2.8352	4.0824	2.8373	2.7994	1.1012	3.8426	3.1748	3.1479	1.7849	2.6075		3.8162	1.7814	3.8017	4.3717
H15	2.2007	2.7819	3.1310	3.6199	4.5056	2.7869	1.1031	3.5091	2.5618	3.7965	1.7855	3.8016	1.7814	3.8162		4.3683	3.8010	2.5775
H16	2.2007	2.7819	3.1310	3.6199	4.5056	2.7869	3.5091	1.1031	3.7965	2.5618	3.8016	1.7855	3.8162	1.7814	4.3683		2.5775	3.8010
H17	2.2071	1.1031	1.7828	4.5374	5.0798	2.7382	3.5039	2.7818	3.0771	2.5015	3.7874	3.1205	4.3717	3.8017	3.8010	2.5775		1.7866
H18	2.2071	1.1031	1.7828	4.5374	5.0798	2.7382	2.7818	3.5039	2.5015	3.0771	3.1205	3.7874	3.8017	4.3717	2.5775	3.8010	1.7866

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	110.296	C1	C2	H17	111.230
C1	C2	H18	111.230	C1	C6	S4	111.919
C1	C6	H9	109.986	C1	C6	H10	109.986
C1	C7	H11	110.287	C1	C7	H13	111.334
C1	C7	H15	110.998	C1	C8	H12	110.287
C1	C8	H14	111.334	C1	C8	H16	110.998
C2	C1	C6	106.640	C2	C1	C7	109.258
C2	C1	C8	109.258	H3	C2	H17	107.898
H3	C2	H18	107.898	S4	C6	H9	107.714
S4	C6	H10	107.714	H5	S4	C6	95.724
C6	C1	C7	110.748	C6	C1	C8	110.748
C7	C1	C8	110.108	H9	C6	H10	109.449
H11	C7	H13	108.179	H11	C7	H15	108.092
H12	C8	H14	108.179	H12	C8	H16	108.092
H13	C7	H15	107.831	H14	C8	H16	107.831
H17	C2	H18	108.159

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	0.233
2	C	-0.507
3	H	0.167
4	S	0.006
5	H	0.037
6	C	-0.617
7	C	-0.469
8	C	-0.469
9	H	0.196
10	H	0.196
11	H	0.145
12	H	0.145
13	H	0.177
14	H	0.177
15	H	0.147
16	H	0.147
17	H	0.146
18	H	0.146

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

	x	y	z	Total
	0.023	1.986	0.000	1.986
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.484	-2.136	0.000
y	-2.136	-48.809	0.000
z	0.000	0.000	-47.794

Traceless
	x	y	z
x	5.817	-2.136	0.000
y	-2.136	-3.669	0.000
z	0.000	0.000	-2.148

Polar
3z²-r²	-4.296
x²-y²	6.324
xy	-2.136
xz	0.000
yz	0.000

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

	x	y	z
x	11.063	1.386	0.000
y	1.386	10.724	0.000
z	0.000	0.000	8.250

<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: B1B95/CEP-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: B1B95/CEP-31G

States and conformations

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