CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-594.838673
Energy at 298.15K
HF Energy	-593.859748
Nuclear repulsion energy	318.035071

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	2994	48.08
2	A'	3203	2984	72.63
3	A'	3197	2978	2.86
4	A'	3145	2929	25.58
5	A'	3122	2908	12.57
6	A'	3112	2899	27.08
7	A'	2819	2626	13.08
8	A'	1568	1461	15.37
9	A'	1559	1452	7.80
10	A'	1538	1433	0.40
11	A'	1529	1425	5.28
12	A'	1487	1385	9.02
13	A'	1456	1357	7.46
14	A'	1384	1290	19.13
15	A'	1335	1244	7.94
16	A'	1276	1189	13.21
17	A'	1091	1016	0.34
18	A'	1005	937	0.62
19	A'	975	908	0.28
20	A'	924	861	5.33
21	A'	811	755	1.71
22	A'	722	673	0.13
23	A'	469	437	1.71
24	A'	404	376	0.45
25	A'	329	306	0.17
26	A'	265	247	0.02
27	A'	207	193	1.27
28	A"	3211	2991	9.24
29	A"	3204	2985	30.26
30	A"	3197	2978	13.92
31	A"	3195	2976	6.28
32	A"	3117	2903	36.11
33	A"	1558	1451	6.18
34	A"	1536	1431	0.17
35	A"	1530	1426	0.05
36	A"	1460	1360	10.99
37	A"	1357	1264	0.14
38	A"	1192	1110	2.12
39	A"	1085	1011	1.36
40	A"	993	925	0.02
41	A"	979	912	0.01
42	A"	918	855	1.51
43	A"	424	395	0.07
44	A"	339	316	0.25
45	A"	274	256	0.01
46	A"	220	205	0.90
47	A"	149	138	8.39
48	A"	20i	19i	12.61

Unscaled Zero Point Vibrational Energy (zpe) 36029.8 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 33565.4 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 MP3=FULL/6-31+G**

A	B	C
0.14535	0.05707	0.05669

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	0.424	0.000
C2	1.176	1.869	0.000
H3	2.266	1.884	0.000
S4	-1.653	-1.160	0.000
H5	-2.899	-0.691	0.000
C6	-0.868	0.496	0.000
C7	1.176	-0.290	1.254
C8	1.176	-0.290	-1.254
H9	-1.195	1.040	0.885
H10	-1.195	1.040	-0.885
H11	2.265	-0.259	1.282
H12	2.265	-0.259	-1.282
H13	0.867	-1.333	1.278
H14	0.867	-1.333	-1.278
H15	0.799	0.195	2.156
H16	0.799	0.195	-2.156
H17	0.831	2.407	-0.884
H18	0.831	2.407	0.884

Atom - Atom Distances (Å)

	C1	C2	H3	S4	H5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5332	2.1669	2.8066	3.7332	1.5343	1.5312	1.5312	2.1489	2.1489	2.1617	2.1617	2.1823	2.1823	2.1720	2.1720	2.1771	2.1771
C2	1.5332		1.0899	4.1447	4.8123	2.4628	2.4969	2.4969	2.6629	2.6629	2.7126	2.7126	3.4619	3.4619	2.7558	2.7558	1.0903	1.0903
H3	2.1669	1.0899		4.9616	5.7706	3.4276	2.7356	2.7356	3.6701	3.6701	2.4966	2.4966	3.7333	3.7333	3.1067	3.1067	1.7644	1.7644
S4	2.8066	4.1447	4.9616		1.3313	1.8324	3.2144	3.2144	2.4152	2.4152	4.2196	4.2196	2.8303	2.8303	3.5343	3.5343	4.4353	4.4353
H5	3.7332	4.8123	5.7706	1.3313		2.3518	4.2822	4.2822	2.5850	2.5850	5.3380	5.3380	4.0279	4.0279	4.3706	4.3706	4.9283	4.9283
C6	1.5343	2.4628	3.4276	1.8324	2.3518		2.5240	2.5240	1.0886	1.0886	3.4688	3.4688	2.8267	2.8267	2.7418	2.7418	2.7055	2.7055
C7	1.5312	2.4969	2.7356	3.2144	4.2822	2.5240		2.5085	2.7434	3.4590	1.0899	2.7603	1.0886	2.7562	1.0904	3.4646	3.4584	2.7436
C8	1.5312	2.4969	2.7356	3.2144	4.2822	2.5240	2.5085		3.4590	2.7434	2.7603	1.0899	2.7562	1.0886	3.4646	1.0904	2.7436	3.4584
H9	2.1489	2.6629	3.6701	2.4152	2.5850	1.0886	2.7434	3.4590		1.7692	3.7171	4.2840	3.1683	3.8158	2.5111	3.7327	3.0164	2.4438
H10	2.1489	2.6629	3.6701	2.4152	2.5850	1.0886	3.4590	2.7434	1.7692		4.2840	3.7171	3.8158	3.1683	3.7327	2.5111	2.4438	3.0164
H11	2.1617	2.7126	2.4966	4.2196	5.3380	3.4688	1.0899	2.7603	3.7171	4.2840		2.5638	1.7634	3.1085	1.7660	3.7645	3.7218	3.0529
H12	2.1617	2.7126	2.4966	4.2196	5.3380	3.4688	2.7603	1.0899	4.2840	3.7171	2.5638		3.1085	1.7634	3.7645	1.7660	3.0529	3.7218
H13	2.1823	3.4619	3.7333	2.8303	4.0279	2.8267	1.0886	2.7562	3.1683	3.8158	1.7634	3.1085		2.5560	1.7630	3.7587	4.3199	3.7608
H14	2.1823	3.4619	3.7333	2.8303	4.0279	2.8267	2.7562	1.0886	3.8158	3.1683	3.1085	1.7634	2.5560		3.7587	1.7630	3.7608	4.3199
H15	2.1720	2.7558	3.1067	3.5343	4.3706	2.7418	1.0904	3.4646	2.5111	3.7327	1.7660	3.7645	1.7630	3.7587		4.3112	3.7594	2.5522
H16	2.1720	2.7558	3.1067	3.5343	4.3706	2.7418	3.4646	1.0904	3.7327	2.5111	3.7645	1.7660	3.7587	1.7630	4.3112		2.5522	3.7594
H17	2.1771	1.0903	1.7644	4.4353	4.9283	2.7055	3.4584	2.7436	3.0164	2.4438	3.7218	3.0529	4.3199	3.7608	3.7594	2.5522		1.7674
H18	2.1771	1.0903	1.7644	4.4353	4.9283	2.7055	2.7436	3.4584	2.4438	3.0164	3.0529	3.7218	3.7608	4.3199	2.5522	3.7594	1.7674

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	110.252	C1	C2	H17	111.041
C1	C2	H18	111.041	C1	C6	S4	112.648
C1	C6	H9	108.843	C1	C6	H10	108.843
C1	C7	H11	109.978	C1	C7	H13	111.697
C1	C7	H15	110.765	C1	C8	H12	109.978
C1	C8	H14	111.697	C1	C8	H16	110.765
C2	C1	C6	106.815	C2	C1	C7	109.133
C2	C1	C8	109.133	H3	C2	H17	108.055
H3	C2	H18	108.055	S4	C6	H9	108.869
S4	C6	H10	108.869	H5	S4	C6	94.708
C6	C1	C7	110.843	C6	C1	C8	110.843
C7	C1	C8	109.994	H9	C6	H10	108.696
H11	C7	H13	108.087	H11	C7	H15	108.186
H12	C8	H14	108.087	H12	C8	H16	108.186
H13	C7	H15	108.013	H14	C8	H16	108.013
H17	C2	H18	108.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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