CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-593.922498
Energy at 298.15K	-593.935176
Nuclear repulsion energy	310.045644

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3016	21.94
2	A	3044	3011	15.38
3	A	3038	3005	10.80
4	A	3034	3001	18.49
5	A	3028	2995	12.84
6	A	2983	2951	13.60
7	A	2964	2931	22.14
8	A	2956	2924	25.58
9	A	2952	2920	17.45
10	A	2939	2907	15.03
11	A	2923	2891	2.24
12	A	2627	2599	2.10
13	A	1429	1413	12.81
14	A	1420	1405	9.39
15	A	1420	1404	8.88
16	A	1413	1397	9.24
17	A	1401	1386	2.71
18	A	1392	1377	6.31
19	A	1344	1330	3.42
20	A	1340	1325	27.91
21	A	1327	1313	0.78
22	A	1312	1297	0.25
23	A	1263	1250	0.22
24	A	1239	1226	4.75
25	A	1206	1192	2.60
26	A	1176	1163	6.03
27	A	1157	1144	0.24
28	A	1123	1111	1.51
29	A	1068	1056	0.84
30	A	1030	1019	0.97
31	A	995	984	2.81
32	A	943	932	5.05
33	A	927	917	5.16
34	A	869	860	3.83
35	A	839	830	1.57
36	A	788	780	6.49
37	A	770	762	2.26
38	A	721	713	1.58
39	A	445	440	0.26
40	A	396	391	0.04
41	A	369	365	0.95
42	A	251	249	0.23
43	A	241	238	0.15
44	A	204	202	0.31
45	A	197	195	1.26
46	A	150	148	13.11
47	A	98	97	0.38
48	A	67	67	6.17

Unscaled Zero Point Vibrational Energy (zpe) 33933.3 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 33563.5 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 LSDA/cc-pVTZ

A	B	C
0.15646	0.05207	0.04167

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.059	1.843	0.020
H2	-1.096	1.995	-0.317
H3	-0.030	2.048	1.103
H4	0.574	2.589	-0.482
S5	-2.164	-0.391	-0.134
H6	-2.598	-1.602	0.288
C7	-0.449	-0.580	0.422
H8	-0.393	-0.437	1.515
H9	-0.112	-1.597	0.183
C10	0.426	0.444	-0.260
H11	0.369	0.255	-1.349
C12	2.480	-1.048	-0.177
H13	3.549	-1.081	0.074
H14	1.997	-1.878	0.359
H15	2.386	-1.253	-1.255
C16	1.868	0.284	0.172
H17	2.451	1.096	-0.293
H18	1.928	0.459	1.262

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1005	1.1027	1.0997	3.0730	4.2882	2.4865	2.7473	3.4448	1.5073	2.1398	3.8528	4.6447	4.2647	4.1464	2.4838	2.6379	2.7216
H2	1.1005		1.7762	1.7803	2.6206	3.9452	2.7560	3.1253	3.7586	2.1743	2.4981	4.6978	5.5851	5.0024	4.8539	3.4574	3.6596	3.7411
H3	1.1027	1.7762		1.7800	3.4685	4.5367	2.7460	2.5449	3.7601	2.1533	3.0634	4.1855	4.8635	4.4799	4.7214	2.7531	3.0014	2.5259
H4	1.0997	1.7803	1.7800		4.0619	5.3127	3.4502	3.7525	4.2942	2.1622	2.4986	4.1173	4.7570	4.7628	4.3182	2.7233	2.4057	3.0673
S5	3.0730	2.6206	3.4685	4.0619		1.3544	1.8133	2.4205	2.4018	2.7239	2.8826	4.6908	5.7586	4.4462	4.7649	4.0995	4.8517	4.4065
H6	4.2882	3.9452	4.5367	5.3127	1.3544		2.3844	2.7796	2.4889	3.6920	3.8646	5.1300	6.1734	4.6043	5.2296	4.8496	5.7550	5.0682
C7	2.4865	2.7560	2.7460	3.4502	1.8133	2.3844		1.1034	1.0984	1.5087	2.1219	3.0259	4.0440	2.7695	3.3618	2.4848	3.4248	2.7264
H8	2.7473	3.1253	2.5449	3.7525	2.4205	2.7796	1.1034		1.7883	2.1436	3.0436	3.3897	4.2460	3.0203	4.0075	2.7267	3.7026	2.5009
H9	3.4448	3.7586	3.7601	4.2942	2.4018	2.4889	1.0984	1.7883		2.1566	2.4518	2.6742	3.6989	2.1346	2.9028	2.7309	3.7488	3.0912
C10	1.5073	2.1743	2.1533	2.1622	2.7239	3.6920	1.5087	2.1436	2.1566		1.1074	2.5398	3.4914	2.8704	2.7772	1.5137	2.1283	2.1381
H11	2.1398	2.4981	3.0634	2.4986	2.8826	3.8646	2.1219	3.0436	2.4518	1.1074		2.7439	3.7318	3.1808	2.5207	2.1359	2.4820	3.0481
C12	3.8528	4.6978	4.1855	4.1173	4.6908	5.1300	3.0259	3.3897	2.6742	2.5398	2.7439		1.0986	1.1000	1.1013	1.5062	2.1473	2.1556
H13	4.6447	5.5851	4.8635	4.7570	5.7586	6.1734	4.0440	4.2460	3.6989	3.4914	3.7318	1.0986		1.7678	1.7747	2.1674	2.4659	2.5319
H14	4.2647	5.0024	4.4799	4.7628	4.4462	4.6043	2.7695	3.0203	2.1346	2.8704	3.1808	1.1000	1.7678		1.7735	2.1733	3.0784	2.5065
H15	4.1464	4.8539	4.7214	4.3182	4.7649	5.2296	3.3618	4.0075	2.9028	2.7772	2.5207	1.1013	1.7747	1.7735		2.1602	2.5400	3.0786
C16	2.4838	3.4574	2.7531	2.7233	4.0995	4.8496	2.4848	2.7267	2.7309	1.5137	2.1359	1.5062	2.1674	2.1733	2.1602		1.1031	1.1058
H17	2.6379	3.6596	3.0014	2.4057	4.8517	5.7550	3.4248	3.7026	3.7488	2.1283	2.4820	2.1473	2.4659	3.0784	2.5400	1.1031		1.7598
H18	2.7216	3.7411	2.5259	3.0673	4.4065	5.0682	2.7264	2.5009	3.0912	2.1381	3.0481	2.1556	2.5319	2.5065	3.0786	1.1058	1.7598

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	111.062	C1	C10	H11	108.884
C1	C10	C16	110.608	H2	C1	H3	107.445
H2	C1	H4	108.029	H2	C1	C10	112.033
H3	C1	H4	107.841	H3	C1	C10	110.213
H4	C1	C10	111.109	S5	C7	H8	109.767
S5	C7	H9	108.655	S5	C7	C10	109.825
H6	S5	C7	96.583	C7	C10	H11	107.420
C7	C10	C16	110.598	H8	C7	H9	108.620
H8	C7	C10	109.316	H9	C7	C10	110.637
C10	C16	C12	114.496	C10	C16	H17	107.814
C10	C16	H18	108.415	H11	C10	C16	108.153
C12	C16	H17	109.792	C12	C16	H18	110.292
H13	C12	H14	107.043	H13	C12	H15	107.552
H13	C12	C16	111.669	H14	C12	H15	107.349
H14	C12	C16	112.057	H15	C12	C16	110.925
H17	C16	H18	105.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.337
2	H	0.127
3	H	0.112
4	H	0.111
5	S	-0.159
6	H	0.103
7	C	-0.248
8	H	0.130
9	H	0.137
10	C	-0.110
11	H	0.128
12	C	-0.362
13	H	0.122
14	H	0.112
15	H	0.118
16	C	-0.209
17	H	0.114
18	H	0.109

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.399	-0.657	0.540	1.637
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.998	2.215	-1.007
y	2.215	-46.172	-1.315
z	-1.007	-1.315	-48.812

Traceless
	x	y	z
x	-2.506	2.215	-1.007
y	2.215	3.233	-1.315
z	-1.007	-1.315	-0.727

Polar
3z²-r²	-1.454
x²-y²	-3.826
xy	2.215
xz	-1.007
yz	-1.315

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.615	0.314	0.193
y	0.314	12.177	-0.182
z	0.193	-0.182	10.204

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: LSDA/cc-pVTZ

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-Butanethiol, 2-methyl-)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)