CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-591.505227
Energy at 298.15K	-591.518331
HF Energy	-590.916058
Nuclear repulsion energy	316.164596

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3007	36.33
2	A'	3148	2995	54.90
3	A'	3142	2989	0.32
4	A'	3087	2937	19.54
5	A'	3073	2924	7.80
6	A'	3065	2916	15.66
7	A'	2781	2646	10.63
8	A'	1612	1533	14.97
9	A'	1604	1526	9.57
10	A'	1587	1510	0.01
11	A'	1569	1493	6.43
12	A'	1506	1433	6.82
13	A'	1478	1406	11.41
14	A'	1376	1309	15.61
15	A'	1323	1258	10.55
16	A'	1273	1211	10.05
17	A'	1109	1055	0.31
18	A'	1001	953	0.16
19	A'	954	908	1.21
20	A'	894	851	7.35
21	A'	777	739	2.69
22	A'	696	662	0.19
23	A'	466	443	1.13
24	A'	402	382	0.13
25	A'	331	315	0.49
26	A'	281	267	0.05
27	A'	214	203	1.51
28	A"	3157	3003	6.40
29	A"	3147	2994	41.04
30	A"	3140	2987	0.35
31	A"	3140	2987	2.15
32	A"	3070	2921	22.05
33	A"	1603	1525	7.32
34	A"	1587	1509	0.07
35	A"	1582	1505	0.25
36	A"	1481	1409	12.60
37	A"	1359	1293	1.32
38	A"	1208	1149	3.06
39	A"	1106	1052	0.98
40	A"	1026	976	0.00
41	A"	980	932	0.00
42	A"	915	871	2.15
43	A"	421	401	0.00
44	A"	351	334	0.08
45	A"	293	279	0.00
46	A"	257	244	0.06
47	A"	166	158	11.54
48	A"	63	60	15.19

Unscaled Zero Point Vibrational Energy (zpe) 35980.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34228.0 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 MP2/3-21G*

A	B	C
0.14316	0.05664	0.05632

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.000
C2	-0.938	2.029	0.000
H3	-0.340	2.948	0.000
S4	0.084	-2.024	0.000
H5	-0.965	-2.855	0.000
C6	-0.905	-0.468	0.000
C7	0.886	0.829	1.269
C8	0.886	0.829	-1.269
H9	-1.539	-0.446	0.893
H10	-1.539	-0.446	-0.893
H11	1.480	1.751	1.278
H12	1.480	1.751	-1.278
H13	1.567	-0.029	1.295
H14	1.567	-0.029	-1.295
H15	0.260	0.805	2.170
H16	0.260	0.805	-2.170
H17	-1.576	2.026	-0.892
H18	-1.576	2.026	0.892

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5512	2.1814	2.8189	3.7740	1.5528	1.5481	1.5481	2.1690	2.1690	2.1769	2.1769	2.1928	2.1928	2.1851	2.1851	2.1909	2.1909
C2	1.5512		1.0967	4.1801	4.8839	2.4974	2.5257	2.5257	2.6993	2.6993	2.7489	2.7489	3.4909	3.4909	2.7643	2.7643	1.0969	1.0969
H3	2.1814	1.0967		4.9904	5.8367	3.4628	2.7581	2.7581	3.7093	3.7093	2.5258	2.5258	3.7651	3.7651	3.1083	3.1083	1.7816	1.7816
S4	2.8189	4.1801	4.9904		1.3386	1.8439	3.2234	3.2234	2.4338	2.4338	4.2224	4.2224	2.8029	2.8029	3.5694	3.5694	4.4675	4.4675
H5	3.7740	4.8839	5.8367	1.3386		2.3874	4.3134	4.3134	2.6321	2.6321	5.3686	5.3686	4.0095	4.0095	4.4274	4.4274	4.9995	4.9995
C6	1.5528	2.4974	3.4628	1.8439	2.3874		2.5496	2.5496	1.0956	1.0956	3.4991	3.4991	2.8251	2.8251	2.7722	2.7722	2.7329	2.7329
C7	1.5481	2.5257	2.7581	3.2234	4.3134	2.5496		2.5380	2.7658	3.4904	1.0967	2.7732	1.0950	2.7878	1.0970	3.4951	3.4883	2.7639
C8	1.5481	2.5257	2.7581	3.2234	4.3134	2.5496	2.5380		3.4904	2.7658	2.7732	1.0967	2.7878	1.0950	3.4951	1.0970	2.7639	3.4883
H9	2.1690	2.6993	3.7093	2.4338	2.6321	1.0956	2.7658	3.4904		1.7860	3.7536	4.3192	3.1599	3.8224	2.5364	3.7660	3.0500	2.4729
H10	2.1690	2.6993	3.7093	2.4338	2.6321	1.0956	3.4904	2.7658	1.7860		4.3192	3.7536	3.8224	3.1599	3.7660	2.5364	2.4729	3.0500
H11	2.1769	2.7489	2.5258	4.2224	5.3686	3.4991	1.0967	2.7732	3.7536	4.3192		2.5562	1.7816	3.1296	1.7823	3.7773	3.7583	3.0924
H12	2.1769	2.7489	2.5258	4.2224	5.3686	3.4991	2.7732	1.0967	4.3192	3.7536	2.5562		3.1296	1.7816	3.7773	1.7823	3.0924	3.7583
H13	2.1928	3.4909	3.7651	2.8029	4.0095	2.8251	1.0950	2.7878	3.1599	3.8224	1.7816	3.1296		2.5898	1.7798	3.7954	4.3458	3.7768
H14	2.1928	3.4909	3.7651	2.8029	4.0095	2.8251	2.7878	1.0950	3.8224	3.1599	3.1296	1.7816	2.5898		3.7954	1.7798	3.7768	4.3458
H15	2.1851	2.7643	3.1083	3.5694	4.4274	2.7722	1.0970	3.4951	2.5364	3.7660	1.7823	3.7773	1.7798	3.7954		4.3391	3.7734	2.5486
H16	2.1851	2.7643	3.1083	3.5694	4.4274	2.7722	3.4951	1.0970	3.7660	2.5364	3.7773	1.7823	3.7954	1.7798	4.3391		2.5486	3.7734
H17	2.1909	1.0969	1.7816	4.4675	4.9995	2.7329	3.4883	2.7639	3.0500	2.4729	3.7583	3.0924	4.3458	3.7768	3.7734	2.5486		1.7846
H18	2.1909	1.0969	1.7816	4.4675	4.9995	2.7329	2.7639	3.4883	2.4729	3.0500	3.0924	3.7583	3.7768	4.3458	2.5486	3.7734	1.7846

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	109.743	C1	C2	H17	110.474
C1	C2	H18	110.474	C1	C6	S4	111.890
C1	C6	H9	108.740	C1	C6	H10	108.740
C1	C7	H11	109.607	C1	C7	H13	110.951
C1	C7	H15	110.231	C1	C8	H12	109.607
C1	C8	H14	110.951	C1	C8	H16	110.231
C2	C1	C6	107.133	C2	C1	C7	109.158
C2	C1	C8	109.158	H3	C2	H17	108.617
H3	C2	H18	108.617	S4	C6	H9	109.116
S4	C6	H10	109.116	H5	S4	C6	95.905
C6	C1	C7	110.607	C6	C1	C8	110.607
C7	C1	C8	110.108	H9	C6	H10	109.201
H11	C7	H13	108.759	H11	C7	H15	108.675
H12	C8	H14	108.759	H12	C8	H16	108.675
H13	C7	H15	108.568	H14	C8	H16	108.568
H17	C2	H18	108.867

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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