CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-595.529190
Energy at 298.15K
HF Energy	-595.258756
Nuclear repulsion energy	316.997309

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3000	45.69
2	A'	3149	2988	70.02
3	A'	3143	2982	1.12
4	A'	3092	2934	26.56
5	A'	3078	2920	11.32
6	A'	3068	2910	20.73
7	A'	2735	2595	22.73
8	A'	1566	1486	11.97
9	A'	1558	1478	7.27
10	A'	1537	1458	0.08
11	A'	1526	1448	5.16
12	A'	1478	1402	6.87
13	A'	1447	1372	5.73
14	A'	1356	1286	20.42
15	A'	1312	1244	11.04
16	A'	1256	1191	15.76
17	A'	1080	1025	0.20
18	A'	986	935	0.62
19	A'	958	909	1.04
20	A'	899	853	6.21
21	A'	785	745	3.45
22	A'	707	671	0.27
23	A'	463	439	1.53
24	A'	399	378	0.23
25	A'	323	307	0.40
26	A'	272	258	0.04
27	A'	206	196	1.62
28	A"	3158	2996	8.36
29	A"	3149	2987	47.74
30	A"	3142	2981	3.24
31	A"	3140	2979	3.87
32	A"	3073	2915	29.49
33	A"	1556	1476	5.22
34	A"	1536	1457	0.00
35	A"	1531	1453	0.28
36	A"	1451	1376	8.68
37	A"	1339	1270	0.83
38	A"	1181	1120	2.80
39	A"	1077	1022	0.86
40	A"	988	937	0.00
41	A"	967	917	0.12
42	A"	905	859	1.89
43	A"	419	397	0.00
44	A"	339	322	0.10
45	A"	281	267	0.01
46	A"	232	220	0.14
47	A"	158	149	10.90
48	A"	58	55	13.19

Unscaled Zero Point Vibrational Energy (zpe) 35609.7 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 33783.0 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.14467	0.05671	0.05633

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.667	0.429	0.000
C2	1.179	1.878	0.000
H3	2.273	1.895	0.000
S4	-1.656	-1.167	0.000
H5	-2.922	-0.711	0.000
C6	-0.870	0.498	0.000
C7	1.179	-0.289	1.257
C8	1.179	-0.289	-1.257
H9	-1.204	1.042	0.887
H10	-1.204	1.042	-0.887
H11	2.273	-0.275	1.280
H12	2.273	-0.275	-1.280
H13	0.853	-1.332	1.288
H14	0.853	-1.332	-1.288
H15	0.815	0.204	2.165
H16	0.815	0.204	-2.165
H17	0.835	2.421	-0.887
H18	0.835	2.421	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		1.5373	2.1752	2.8182	3.7650	1.5379	1.5354	1.5354	2.1600	2.1600	2.1715	2.1715	2.1889	2.1889	2.1814	2.1814	2.1871	2.1871
C2	1.5373		1.0945	4.1605	4.8495	2.4702	2.5050	2.5050	2.6770	2.6770	2.7338	2.7338	3.4736	3.4736	2.7604	2.7604	1.0950	1.0950
H3	2.1752	1.0945		4.9817	5.8119	3.4395	2.7470	2.7470	3.6891	3.6891	2.5197	2.5197	3.7533	3.7533	3.1098	3.1098	1.7697	1.7697
S4	2.8182	4.1605	4.9817		1.3448	1.8410	3.2236	3.2236	2.4231	2.4231	4.2281	4.2281	2.8251	2.8251	3.5602	3.5602	4.4569	4.4569
H5	3.7650	4.8495	5.8119	1.3448		2.3815	4.3099	4.3099	2.6095	2.6095	5.3681	5.3681	4.0360	4.0360	4.4145	4.4145	4.9705	4.9705
C6	1.5379	2.4702	3.4395	1.8410	2.3815		2.5290	2.5290	1.0937	1.0937	3.4806	3.4806	2.8232	2.8232	2.7587	2.7587	2.7185	2.7185
C7	1.5354	2.5050	2.7470	3.2236	4.3099	2.5290		2.5145	2.7550	3.4716	1.0946	2.7633	1.0932	2.7699	1.0951	3.4765	3.4721	2.7563
C8	1.5354	2.5050	2.7470	3.2236	4.3099	2.5290	2.5145		3.4716	2.7550	2.7633	1.0946	2.7699	1.0932	3.4765	1.0951	2.7563	3.4721
H9	2.1600	2.6770	3.6891	2.4231	2.6095	1.0937	2.7550	3.4716		1.7745	3.7399	4.3046	3.1667	3.8208	2.5324	3.7545	3.0341	2.4616
H10	2.1600	2.6770	3.6891	2.4231	2.6095	1.0937	3.4716	2.7550	1.7745		4.3046	3.7399	3.8208	3.1667	3.7545	2.5324	2.4616	3.0341
H11	2.1715	2.7338	2.5197	4.2281	5.3681	3.4806	1.0946	2.7633	3.7399	4.3046		2.5602	1.7703	3.1191	1.7719	3.7715	3.7461	3.0812
H12	2.1715	2.7338	2.5197	4.2281	5.3681	3.4806	2.7633	1.0946	4.3046	3.7399	2.5602		3.1191	1.7703	3.7715	1.7719	3.0812	3.7461
H13	2.1889	3.4736	3.7533	2.8251	4.0360	2.8232	1.0932	2.7699	3.1667	3.8208	1.7703	3.1191		2.5759	1.7690	3.7791	4.3369	3.7738
H14	2.1889	3.4736	3.7533	2.8251	4.0360	2.8232	2.7699	1.0932	3.8208	3.1667	3.1191	1.7703	2.5759		3.7791	1.7690	3.7738	4.3369
H15	2.1814	2.7604	3.1098	3.5602	4.4145	2.7587	1.0951	3.4765	2.5324	3.7545	1.7719	3.7715	1.7690	3.7791		4.3296	3.7714	2.5587
H16	2.1814	2.7604	3.1098	3.5602	4.4145	2.7587	3.4765	1.0951	3.7545	2.5324	3.7715	1.7719	3.7791	1.7690	4.3296		2.5587	3.7714
H17	2.1871	1.0950	1.7697	4.4569	4.9705	2.7185	3.4721	2.7563	3.0341	2.4616	3.7461	3.0812	4.3369	3.7738	3.7714	2.5587		1.7731
H18	2.1871	1.0950	1.7697	4.4569	4.9705	2.7185	2.7563	3.4721	2.4616	3.0341	3.0812	3.7461	3.7738	4.3369	2.5587	3.7714	1.7731

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	110.352	C1	C2	H17	111.266
C1	C2	H18	111.266	C1	C6	S4	112.730
C1	C6	H9	109.166	C1	C6	H10	109.166
C1	C7	H11	110.183	C1	C7	H13	111.650
C1	C7	H15	110.942	C1	C8	H12	110.183
C1	C8	H14	111.650	C1	C8	H16	110.942
C2	C1	C6	106.892	C2	C1	C7	109.220
C2	C1	C8	109.220	H3	C2	H17	107.850
H3	C2	H18	107.850	S4	C6	H9	108.627
S4	C6	H10	108.627	H5	S4	C6	95.489
C6	C1	C7	110.751	C6	C1	C8	110.751
C7	C1	C8	109.937	H9	C6	H10	108.436
H11	C7	H13	108.025	H11	C7	H15	108.033
H12	C8	H14	108.025	H12	C8	H16	108.033
H13	C7	H15	107.878	H14	C8	H16	107.878
H17	C2	H18	108.117

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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