CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-594.623477
Energy at 298.15K	-594.636557
HF Energy	-593.835896
Nuclear repulsion energy	318.365422

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3015	34.96
2	A'	3184	3003	55.40
3	A'	3179	2998	1.44
4	A'	3110	2932	22.87
5	A'	3097	2920	8.79
6	A'	3088	2912	16.88
7	A'	2784	2626	16.52
8	A'	1579	1489	14.88
9	A'	1570	1480	8.05
10	A'	1549	1461	0.16
11	A'	1539	1451	6.06
12	A'	1486	1401	8.43
13	A'	1455	1372	8.48
14	A'	1376	1297	17.06
15	A'	1334	1258	8.99
16	A'	1275	1202	13.43
17	A'	1090	1027	0.15
18	A'	1002	945	0.79
19	A'	978	922	1.17
20	A'	918	866	6.85
21	A'	813	766	1.77
22	A'	724	683	0.23
23	A'	471	445	1.18
24	A'	407	384	0.26
25	A'	332	313	0.31
26	A'	281	265	0.05
27	A'	212	200	1.56
28	A"	3194	3012	5.31
29	A"	3181	3000	42.68
30	A"	3178	2997	0.44
31	A"	3171	2990	2.10
32	A"	3093	2917	23.52
33	A"	1569	1479	6.55
34	A"	1547	1459	0.00
35	A"	1543	1455	0.26
36	A"	1459	1376	12.40
37	A"	1359	1281	0.25
38	A"	1196	1128	2.83
39	A"	1089	1026	0.69
40	A"	995	938	0.00
41	A"	982	926	0.43
42	A"	923	871	1.97
43	A"	427	402	0.00
44	A"	348	329	0.07
45	A"	292	276	0.01
46	A"	242	228	0.07
47	A"	163	154	13.11
48	A"	65	61	13.82

Unscaled Zero Point Vibrational Energy (zpe) 36021.4 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 33968.2 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 MP2/6-31G*

A	B	C
0.14565	0.05742	0.05704

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	0.431	0.000
C2	1.167	1.874	0.000
H3	2.261	1.889	0.000
S4	-1.633	-1.171	0.000
H5	-2.896	-0.723	0.000
C6	-0.869	0.497	0.000
C7	1.167	-0.283	1.251
C8	1.167	-0.283	-1.251
H9	-1.207	1.037	0.890
H10	-1.207	1.037	-0.890
H11	2.261	-0.267	1.273
H12	2.261	-0.267	-1.273
H13	0.839	-1.326	1.278
H14	0.839	-1.326	-1.278
H15	0.799	0.212	2.157
H16	0.799	0.212	-2.157
H17	0.819	2.413	-0.888
H18	0.819	2.413	0.888

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5303	2.1673	2.7950	3.7366	1.5292	1.5273	1.5273	2.1535	2.1535	2.1627	2.1627	2.1799	2.1799	2.1723	2.1723	2.1782	2.1782
C2	1.5303		1.0950	4.1359	4.8215	2.4579	2.4934	2.4934	2.6693	2.6693	2.7212	2.7212	3.4613	3.4613	2.7474	2.7474	1.0953	1.0953
H3	2.1673	1.0950		4.9523	5.7810	3.4264	2.7351	2.7351	3.6805	3.6805	2.5041	2.5041	3.7408	3.7408	3.0986	3.0986	1.7729	1.7729
S4	2.7950	4.1359	4.9523		1.3403	1.8341	3.1920	3.1920	2.4182	2.4182	4.1950	4.1950	2.7867	2.7867	3.5324	3.5324	4.4321	4.4321
H5	3.7366	4.8215	5.7810	1.3403		2.3653	4.2734	4.2734	2.5968	2.5968	5.3314	5.3314	3.9931	3.9931	4.3795	4.3795	4.9422	4.9422
C6	1.5292	2.4579	3.4264	1.8341	2.3653		2.5137	2.5137	1.0943	1.0943	3.4650	3.4650	2.8063	2.8063	2.7418	2.7418	2.7040	2.7040
C7	1.5273	2.4934	2.7351	3.1920	4.2734	2.5137		2.5023	2.7393	3.4582	1.0950	2.7513	1.0937	2.7557	1.0954	3.4631	3.4589	2.7423
C8	1.5273	2.4934	2.7351	3.1920	4.2734	2.5137	2.5023		3.4582	2.7393	2.7513	1.0950	2.7557	1.0937	3.4631	1.0954	2.7423	3.4589
H9	2.1535	2.6693	3.6805	2.4182	2.5968	1.0943	2.7393	3.4582		1.7804	3.7248	4.2903	3.1490	3.8038	2.5116	3.7400	3.0266	2.4491
H10	2.1535	2.6693	3.6805	2.4182	2.5968	1.0943	3.4582	2.7393	1.7804		4.2903	3.7248	3.8038	3.1490	3.7400	2.5116	2.4491	3.0266
H11	2.1627	2.7212	2.5041	4.1950	5.3314	3.4650	1.0950	2.7513	3.7248	4.2903		2.5459	1.7730	3.1069	1.7744	3.7590	3.7329	3.0681
H12	2.1627	2.7212	2.5041	4.1950	5.3314	3.4650	2.7513	1.0950	4.2903	3.7248	2.5459		3.1069	1.7730	3.7590	1.7744	3.0681	3.7329
H13	2.1799	3.4613	3.7408	2.7867	3.9931	2.8063	1.0937	2.7557	3.1490	3.8038	1.7730	3.1069		2.5569	1.7715	3.7639	4.3212	3.7593
H14	2.1799	3.4613	3.7408	2.7867	3.9931	2.8063	2.7557	1.0937	3.8038	3.1490	3.1069	1.7730	2.5569		3.7639	1.7715	3.7593	4.3212
H15	2.1723	2.7474	3.0986	3.5324	4.3795	2.7418	1.0954	3.4631	2.5116	3.7400	1.7744	3.7590	1.7715	3.7639		4.3134	3.7570	2.5405
H16	2.1723	2.7474	3.0986	3.5324	4.3795	2.7418	3.4631	1.0954	3.7400	2.5116	3.7590	1.7744	3.7639	1.7715	4.3134		2.5405	3.7570
H17	2.1782	1.0953	1.7729	4.4321	4.9422	2.7040	3.4589	2.7423	3.0266	2.4491	3.7329	3.0681	4.3212	3.7593	3.7570	2.5405		1.7760
H18	2.1782	1.0953	1.7729	4.4321	4.9422	2.7040	2.7423	3.4589	2.4491	3.0266	3.0681	3.7329	3.7593	4.3212	2.5405	3.7570	1.7760

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	110.184	C1	C2	H17	111.034
C1	C2	H18	111.034	C1	C6	S4	112.095
C1	C6	H9	109.221	C1	C6	H10	109.221
C1	C7	H11	110.031	C1	C7	H13	111.477
C1	C7	H15	110.771	C1	C8	H12	110.031
C1	C8	H14	111.477	C1	C8	H16	110.771
C2	C1	C6	106.911	C2	C1	C7	109.269
C2	C1	C8	109.269	H3	C2	H17	108.076
H3	C2	H18	108.076	S4	C6	H9	108.689
S4	C6	H10	108.689	H5	S4	C6	95.068
C6	C1	C7	110.658	C6	C1	C8	110.658
C7	C1	C8	110.007	H9	C6	H10	108.871
H11	C7	H13	108.207	H11	C7	H15	108.204
H12	C8	H14	108.207	H12	C8	H16	108.204
H13	C7	H15	108.044	H14	C8	H16	108.044
H17	C2	H18	108.331

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-594.623477
Energy at 298.15K
Nuclear repulsion energy	318.369910

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3015	34.93
2	A	3194	3012	5.31
3	A	3184	3003	55.54
4	A	3181	3000	42.68
5	A	3179	2998	1.31
6	A	3178	2997	0.48
7	A	3171	2990	2.06
8	A	3110	2932	22.87
9	A	3097	2920	8.80
10	A	3093	2917	23.51
11	A	3088	2912	16.88
12	A	2785	2626	16.52
13	A	1579	1489	14.87
14	A	1570	1480	8.05
15	A	1569	1479	6.55
16	A	1549	1461	0.15
17	A	1547	1459	0.00
18	A	1543	1455	0.27
19	A	1539	1451	6.07
20	A	1486	1401	8.44
21	A	1459	1376	12.41
22	A	1455	1372	8.48
23	A	1376	1297	17.05
24	A	1359	1281	0.25
25	A	1334	1258	8.98
26	A	1275	1203	13.45
27	A	1196	1128	2.83
28	A	1090	1027	0.15
29	A	1089	1027	0.68
30	A	1002	945	0.79
31	A	995	938	0.00
32	A	982	926	0.43
33	A	978	922	1.17
34	A	923	871	1.97
35	A	918	866	6.85
36	A	813	766	1.77
37	A	724	683	0.23
38	A	471	445	1.18
39	A	427	402	0.00
40	A	407	384	0.26
41	A	348	329	0.07
42	A	332	313	0.31
43	A	292	276	0.01
44	A	281	265	0.05
45	A	242	228	0.07
46	A	212	200	1.56
47	A	162	153	12.98
48	A	64	60	13.96

Unscaled Zero Point Vibrational Energy (zpe) 36021.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 33968.0 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 MP2/6-31G*

A	B	C
0.14566	0.05742	0.05704

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.004	0.000
C2	2.003	0.928	-0.000
H3	2.930	0.344	-0.000
S4	-2.016	-0.076	0.000
H5	-2.833	0.987	0.000
C6	-0.460	0.889	-0.000
C7	0.829	-0.881	1.253
C8	0.829	-0.881	-1.253
H9	-0.439	1.529	0.888
H10	-0.439	1.529	-0.888
H11	1.759	-1.459	1.277
H12	1.759	-1.459	-1.277
H13	-0.008	-1.584	1.283
H14	-0.008	-1.584	-1.283
H15	0.787	-0.267	2.160
H16	0.787	-0.267	-2.160
H17	2.008	1.570	-0.888
H18	2.008	1.570	0.888

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5319	2.1705	2.8044	3.7545	1.5346	1.5300	1.5300	2.1553	2.1553	2.1659	2.1659	2.1846	2.1846	2.1756	2.1756	2.1806	2.1806
C2	1.5319		1.0950	4.1425	4.8372	2.4638	2.4941	2.4941	2.6678	2.6678	2.7180	2.7180	3.4638	3.4638	2.7518	2.7518	1.0954	1.0954
H3	2.1705	1.0950		4.9636	5.7992	3.4336	2.7359	2.7359	3.6804	3.6804	2.5008	2.5008	3.7408	3.7408	3.1035	3.1035	1.7719	1.7719
S4	2.8044	4.1425	4.9636		1.3411	1.8304	3.2115	3.2115	2.4183	2.4183	4.2184	4.2184	2.8199	2.8199	3.5433	3.5433	4.4370	4.4370
H5	3.7545	4.8372	5.7992	1.3411		2.3754	4.2985	4.2985	2.6102	2.6102	5.3580	5.3580	4.0300	4.0300	4.3982	4.3982	4.9565	4.9565
C6	1.5346	2.4638	3.4336	1.8304	2.3754		2.5230	2.5230	1.0948	1.0948	3.4740	3.4740	2.8220	2.8220	2.7487	2.7487	2.7099	2.7099
C7	1.5300	2.4941	2.7359	3.2115	4.2985	2.5230		2.5066	2.7479	3.4644	1.0951	2.7573	1.0934	2.7614	1.0955	3.4680	3.4611	2.7440
C8	1.5300	2.4941	2.7359	3.2115	4.2985	2.5230	2.5066		3.4644	2.7479	2.7573	1.0951	2.7614	1.0934	3.4680	1.0955	2.7440	3.4611
H9	2.1553	2.6678	3.6804	2.4183	2.6102	1.0948	2.7479	3.4644		1.7759	3.7300	4.2953	3.1673	3.8193	2.5193	3.7440	3.0240	2.4478
H10	2.1553	2.6678	3.6804	2.4183	2.6102	1.0948	3.4644	2.7479	1.7759		4.2953	3.7300	3.8193	3.1673	3.7440	2.5193	2.4478	3.0240
H11	2.1659	2.7180	2.5008	4.2184	5.3580	3.4740	1.0951	2.7573	3.7300	4.2953		2.5547	1.7714	3.1130	1.7733	3.7656	3.7312	3.0638
H12	2.1659	2.7180	2.5008	4.2184	5.3580	3.4740	2.7573	1.0951	4.2953	3.7300	2.5547		3.1130	1.7714	3.7656	1.7733	3.0638	3.7312
H13	2.1846	3.4638	3.7408	2.8199	4.0300	2.8220	1.0934	2.7614	3.1673	3.8193	1.7714	3.1130		2.5651	1.7704	3.7702	4.3265	3.7637
H14	2.1846	3.4638	3.7408	2.8199	4.0300	2.8220	2.7614	1.0934	3.8193	3.1673	3.1130	1.7714	2.5651		3.7702	1.7704	3.7637	4.3265
H15	2.1756	2.7518	3.1035	3.5433	4.3982	2.7487	1.0955	3.4680	2.5193	3.7440	1.7733	3.7656	1.7704	3.7702		4.3194	3.7619	2.5464
H16	2.1756	2.7518	3.1035	3.5433	4.3982	2.7487	3.4680	1.0955	3.7440	2.5193	3.7656	1.7733	3.7702	1.7704	4.3194		2.5464	3.7619
H17	2.1806	1.0954	1.7719	4.4370	4.9565	2.7099	3.4611	2.7440	3.0240	2.4478	3.7312	3.0638	4.3265	3.7637	3.7619	2.5464		1.7752
H18	2.1806	1.0954	1.7719	4.4370	4.9565	2.7099	2.7440	3.4611	2.4478	3.0240	3.0638	3.7312	3.7637	4.3265	2.5464	3.7619	1.7752

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	110.320	C1	C2	H17	111.101
C1	C2	H18	111.101	C1	C6	S4	112.605
C1	C6	H9	108.962	C1	C6	H10	108.962
C1	C7	H11	110.088	C1	C7	H13	111.680
C1	C7	H15	110.836	C1	C8	H12	110.088
C1	C8	H14	111.680	C1	C8	H16	110.836
C2	C1	C6	106.924	C2	C1	C7	109.090
C2	C1	C8	109.090	H3	C2	H17	107.980
H3	C2	H18	107.980	S4	C6	H9	108.915
S4	C6	H10	108.915	H5	S4	C6	95.767
C6	C1	C7	110.829	C6	C1	C8	110.829
C7	C1	C8	110.000	H9	C6	H10	108.395
H11	C7	H13	108.068	H11	C7	H15	108.089
H12	C8	H14	108.067	H12	C8	H16	108.089
H13	C7	H15	107.958	H14	C8	H16	107.958
H17	C2	H18	108.241

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

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