CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-594.826094
Energy at 298.15K	-594.839001
HF Energy	-593.913150
Nuclear repulsion energy	318.636006

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3007	39.08
2	A'	3152	2995	61.61
3	A'	3147	2990	0.42
4	A'	3079	2926	25.79
5	A'	3064	2911	10.56
6	A'	3055	2903	20.81
7	A'	2801	2661	4.71
8	A'	1535	1458	14.46
9	A'	1524	1448	7.56
10	A'	1501	1427	0.05
11	A'	1490	1416	5.50
12	A'	1443	1371	8.49
13	A'	1412	1342	8.06
14	A'	1352	1285	19.87
15	A'	1305	1240	7.37
16	A'	1252	1190	13.33
17	A'	1069	1016	0.18
18	A'	991	942	0.92
19	A'	965	917	0.65
20	A'	911	865	5.40
21	A'	808	767	1.66
22	A'	722	686	0.09
23	A'	460	437	1.51
24	A'	395	376	0.44
25	A'	325	309	0.19
26	A'	267	254	0.00
27	A'	209	198	1.05
28	A"	3161	3003	6.65
29	A"	3150	2993	46.72
30	A"	3146	2989	0.40
31	A"	3142	2986	0.08
32	A"	3060	2908	28.11
33	A"	1524	1448	7.06
34	A"	1499	1425	0.03
35	A"	1494	1420	0.12
36	A"	1417	1347	11.69
37	A"	1334	1267	0.01
38	A"	1179	1120	4.57
39	A"	1067	1014	1.79
40	A"	973	925	0.05
41	A"	965	917	0.27
42	A"	913	868	2.63
43	A"	416	395	0.05
44	A"	340	323	0.12
45	A"	280	266	0.03
46	A"	217	206	1.03
47	A"	145	137	15.96
48	A"	40	38	9.66

Unscaled Zero Point Vibrational Energy (zpe) 35429.0 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 33664.6 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 MP2/6-311G**

A	B	C
0.14546	0.05767	0.05732

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	0.428	0.000
C2	1.170	1.874	0.000
H3	2.265	1.889	0.000
S4	-1.635	-1.166	0.000
H5	-2.897	-0.730	0.000
C6	-0.876	0.496	0.000
C7	1.170	-0.285	1.256
C8	1.170	-0.285	-1.256
H9	-1.206	1.040	0.891
H10	-1.206	1.040	-0.891
H11	2.264	-0.248	1.288
H12	2.264	-0.248	-1.288
H13	0.864	-1.335	1.277
H14	0.864	-1.335	-1.277
H15	0.783	0.199	2.160
H16	0.783	0.199	-2.160
H17	0.822	2.413	-0.888
H18	0.822	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		1.5334	2.1717	2.7932	3.7387	1.5357	1.5320	1.5320	2.1545	2.1545	2.1671	2.1671	2.1869	2.1869	2.1754	2.1754	2.1802	2.1802
C2	1.5334		1.0954	4.1365	4.8286	2.4668	2.4972	2.4972	2.6710	2.6710	2.7127	2.7127	3.4670	3.4670	2.7604	2.7604	1.0958	1.0958
H3	2.1717	1.0954		4.9546	5.7882	3.4364	2.7389	2.7389	3.6829	3.6829	2.4951	2.4951	3.7400	3.7400	3.1173	3.1173	1.7741	1.7741
S4	2.7932	4.1365	4.9546		1.3352	1.8273	3.1971	3.1971	2.4176	2.4176	4.2080	4.2080	2.8115	2.8115	3.5178	3.5178	4.4311	4.4311
H5	3.7387	4.8286	5.7882	1.3352		2.3632	4.2792	4.2792	2.6045	2.6045	5.3411	5.3411	4.0174	4.0174	4.3666	4.3666	4.9487	4.9487
C6	1.5357	2.4668	3.4364	1.8273	2.3632		2.5243	2.5243	1.0948	1.0948	3.4748	3.4748	2.8302	2.8302	2.7396	2.7396	2.7104	2.7104
C7	1.5320	2.4972	2.7389	3.1971	4.2792	2.5243		2.5110	2.7442	3.4650	1.0955	2.7692	1.0937	2.7589	1.0959	3.4709	3.4633	2.7445
C8	1.5320	2.4972	2.7389	3.1971	4.2792	2.5243	2.5110		3.4650	2.7442	2.7692	1.0955	2.7589	1.0937	3.4709	1.0959	2.7445	3.4633
H9	2.1545	2.6710	3.6829	2.4176	2.6045	1.0948	2.7442	3.4650		1.7824	3.7224	4.2951	3.1732	3.8240	2.5043	3.7377	3.0271	2.4487
H10	2.1545	2.6710	3.6829	2.4176	2.6045	1.0948	3.4650	2.7442	1.7824		4.2951	3.7224	3.8240	3.1732	3.7377	2.5043	2.4487	3.0271
H11	2.1671	2.7127	2.4951	4.2080	5.3411	3.4748	1.0955	2.7692	3.7224	4.2951		2.5761	1.7726	3.1183	1.7757	3.7789	3.7278	3.0527
H12	2.1671	2.7127	2.4951	4.2080	5.3411	3.4748	2.7692	1.0955	4.2951	3.7224	2.5761		3.1183	1.7726	3.7789	1.7757	3.0527	3.7278
H13	2.1869	3.4670	3.7400	2.8115	4.0174	2.8302	1.0937	2.7589	3.1732	3.8240	1.7726	3.1183		2.5549	1.7709	3.7645	4.3284	3.7676
H14	2.1869	3.4670	3.7400	2.8115	4.0174	2.8302	2.7589	1.0937	3.8240	3.1732	3.1183	1.7726	2.5549		3.7645	1.7709	3.7676	4.3284
H15	2.1754	2.7604	3.1173	3.5178	4.3666	2.7396	1.0959	3.4709	2.5043	3.7377	1.7757	3.7789	1.7709	3.7645		4.3193	3.7674	2.5532
H16	2.1754	2.7604	3.1173	3.5178	4.3666	2.7396	3.4709	1.0959	3.7377	2.5043	3.7789	1.7757	3.7645	1.7709	4.3193		2.5532	3.7674
H17	2.1802	1.0958	1.7741	4.4311	4.9487	2.7104	3.4633	2.7445	3.0271	2.4487	3.7278	3.0527	4.3284	3.7676	3.7674	2.5532		1.7769
H18	2.1802	1.0958	1.7741	4.4311	4.9487	2.7104	2.7445	3.4633	2.4487	3.0271	3.0527	3.7278	3.7676	4.3284	2.5532	3.7674	1.7769

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	110.290	C1	C2	H17	110.942
C1	C2	H18	110.942	C1	C6	S4	112.022
C1	C6	H9	108.825	C1	C6	H10	108.825
C1	C7	H11	110.022	C1	C7	H13	111.704
C1	C7	H15	110.657	C1	C8	H12	110.022
C1	C8	H14	111.704	C1	C8	H16	110.657
C2	C1	C6	106.979	C2	C1	C7	109.109
C2	C1	C8	109.109	H3	C2	H17	108.114
H3	C2	H18	108.114	S4	C6	H9	109.070
S4	C6	H10	109.070	H5	S4	C6	95.443
C6	C1	C7	110.744	C6	C1	C8	110.744
C7	C1	C8	110.078	H9	C6	H10	108.982
H11	C7	H13	108.139	H11	C7	H15	108.255
H12	C8	H14	108.139	H12	C8	H16	108.255
H13	C7	H15	107.953	H14	C8	H16	107.953
H17	C2	H18	108.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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