CCCBDB calculation results Page

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

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-593.841084
Energy at 298.15K	-593.853814
Nuclear repulsion energy	308.784365

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3031	23.37
2	A	3059	3024	10.51
3	A	3058	3023	11.36
4	A	3050	3016	24.27
5	A	3042	3008	13.94
6	A	3001	2967	14.13
7	A	2971	2937	24.96
8	A	2968	2935	23.28
9	A	2960	2926	23.21
10	A	2951	2918	12.22
11	A	2939	2906	2.62
12	A	2627	2597	2.11
13	A	1408	1392	11.92
14	A	1402	1386	10.95
15	A	1399	1383	10.00
16	A	1394	1378	5.84
17	A	1383	1367	1.81
18	A	1373	1358	6.48
19	A	1337	1321	4.43
20	A	1325	1310	27.07
21	A	1310	1295	0.39
22	A	1300	1285	0.22
23	A	1247	1233	0.52
24	A	1225	1212	5.16
25	A	1196	1182	1.57
26	A	1164	1150	6.01
27	A	1150	1137	0.57
28	A	1119	1106	1.18
29	A	1069	1057	0.91
30	A	1027	1015	1.15
31	A	986	974	2.05
32	A	938	927	3.63
33	A	917	907	6.26
34	A	864	854	3.51
35	A	832	823	1.64
36	A	784	775	7.38
37	A	763	754	2.37
38	A	714	706	1.32
39	A	447	442	0.26
40	A	399	394	0.04
41	A	373	368	1.03
42	A	254	251	0.34
43	A	242	239	0.08
44	A	207	204	0.16
45	A	199	197	1.31
46	A	169	167	14.69
47	A	102	101	0.26
48	A	80	79	3.16

Unscaled Zero Point Vibrational Energy (zpe) 33890.9 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 33508.0 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 LSDA/aug-cc-pVDZ

A	B	C
0.15580	0.05174	0.04134

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.069	1.846	0.027
H2	-1.105	2.002	-0.332
H3	-0.062	2.034	1.120
H4	0.575	2.607	-0.454
S5	-2.175	-0.388	-0.121
H6	-2.595	-1.637	0.232
C7	-0.437	-0.597	0.398
H8	-0.360	-0.491	1.501
H9	-0.105	-1.613	0.114
C10	0.430	0.449	-0.268
H11	0.377	0.274	-1.367
C12	2.487	-1.049	-0.165
H13	3.568	-1.072	0.067
H14	2.016	-1.872	0.406
H15	2.371	-1.282	-1.242
C16	1.876	0.294	0.166
H17	2.463	1.103	-0.318
H18	1.939	0.488	1.259

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1077	1.1098	1.1070	3.0735	4.3080	2.4984	2.7780	3.4599	1.5119	2.1473	3.8662	4.6627	4.2794	4.1646	2.4923	2.6613	2.7192
H2	1.1077		1.7887	1.7905	2.6262	3.9724	2.7809	3.1820	3.7764	2.1839	2.5001	4.7155	5.6074	5.0290	4.8673	3.4718	3.6801	3.7536
H3	1.1098	1.7887		1.7924	3.4456	4.5486	2.7545	2.5709	3.7834	2.1636	3.0783	4.2014	4.8919	4.4817	4.7429	2.7742	3.0514	2.5323
H4	1.1070	1.7905	1.7924		4.0797	5.3422	3.4666	3.7805	4.3119	2.1706	2.5130	4.1357	4.7709	4.7833	4.3553	2.7254	2.4181	3.0473
S5	3.0735	2.6262	3.4456	4.0797		1.3648	1.8262	2.4359	2.4166	2.7400	2.9160	4.7088	5.7867	4.4769	4.7666	4.1182	4.8758	4.4264
H6	4.3080	3.9724	4.5486	5.3422	1.3648		2.4020	2.8145	2.4929	3.7089	3.8786	5.1315	6.1914	4.6202	5.1923	4.8713	5.7791	5.1116
C7	2.4984	2.7809	2.7545	3.4666	1.8262	2.4020		1.1104	1.1051	1.5131	2.1296	3.0112	4.0461	2.7639	3.3226	2.4895	3.4366	2.7497
H8	2.7780	3.1820	2.5709	3.7805	2.4359	2.8145	1.1104		1.8014	2.1531	3.0577	3.3449	4.2214	2.9578	3.9503	2.7200	3.7167	2.5098
H9	3.4599	3.7764	3.7834	4.3119	2.4166	2.4929	1.1051	1.8014		2.1644	2.4468	2.6674	3.7132	2.1565	2.8425	2.7503	3.7625	3.1464
C10	1.5119	2.1839	2.1636	2.1706	2.7400	3.7089	1.5131	2.1531	2.1644		1.1138	2.5470	3.5035	2.8913	2.7773	1.5182	2.1364	2.1474
H11	2.1473	2.5001	3.0783	2.5130	2.9160	3.8786	2.1296	3.0577	2.4468	1.1138		2.7656	3.7486	3.2306	2.5322	2.1441	2.4781	3.0629
C12	3.8662	4.7155	4.2014	4.1357	4.7088	5.1315	3.0112	3.3449	2.6674	2.5470	2.7656		1.1059	1.1073	1.1088	1.5115	2.1568	2.1653
H13	4.6627	5.6074	4.8919	4.7709	5.7867	6.1914	4.0461	4.2214	3.7132	3.5035	3.7486	1.1059		1.7793	1.7869	2.1763	2.4688	2.5510
H14	4.2794	5.0290	4.4817	4.7833	4.4769	4.6202	2.7639	2.9578	2.1565	2.8913	3.2306	1.1073	1.7793		1.7868	2.1839	3.0941	2.5105
H15	4.1646	4.8673	4.7429	4.3553	4.7666	5.1923	3.3226	3.9503	2.8425	2.7773	2.5322	1.1088	1.7869	1.7868		2.1702	2.5591	3.0945
C16	2.4923	3.4718	2.7742	2.7254	4.1182	4.8713	2.4895	2.7200	2.7503	1.5182	2.1441	1.5115	2.1763	2.1839	2.1702		1.1098	1.1125
H17	2.6613	3.6801	3.0514	2.4181	4.8758	5.7791	3.4366	3.7167	3.7625	2.1364	2.4781	2.1568	2.4688	3.0941	2.5591	1.1098		1.7717
H18	2.7192	3.7536	2.5323	3.0473	4.4264	5.1116	2.7497	2.5098	3.1464	2.1474	3.0629	2.1653	2.5510	2.5105	3.0945	1.1125	1.7717

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	111.362	C1	C10	H11	108.782
C1	C10	C16	110.678	H2	C1	H3	107.537
H2	C1	H4	107.889	H2	C1	C10	112.032
H3	C1	H4	107.909	H3	C1	C10	110.294
H4	C1	C10	111.015	S5	C7	H8	109.676
S5	C7	H9	108.542	S5	C7	C10	109.919
H6	S5	C7	96.590	C7	C10	H11	107.348
C7	C10	C16	110.422	H8	C7	H9	108.791
H8	C7	C10	109.344	H9	C7	C10	110.548
C10	C16	C12	114.425	C10	C16	H17	107.758
C10	C16	H18	108.447	H11	C10	C16	108.120
C12	C16	H17	109.784	C12	C16	H18	110.297
H13	C12	H14	107.016	H13	C12	H15	107.574
H13	C12	C16	111.563	H14	C12	H15	107.468
H14	C12	C16	112.088	H15	C12	C16	110.895
H17	C16	H18	105.740

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.901
2	H	-0.263
3	H	-0.123
4	H	-0.198
5	S	0.248
6	H	-0.043
7	C	0.725
8	H	-0.303
9	H	-0.461
10	C	-0.154
11	H	-0.654
12	C	0.666
13	H	-0.232
14	H	-0.201
15	H	-0.177
16	C	1.056
17	H	-0.430
18	H	-0.358

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

	x	y	z	Total
	1.488	-0.650	0.464	1.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.632	2.158	-0.821
y	2.158	-46.403	-1.223
z	-0.821	-1.223	-49.349

Traceless
	x	y	z
x	-2.756	2.158	-0.821
y	2.158	3.588	-1.223
z	-0.821	-1.223	-0.832

Polar
3z²-r²	-1.664
x²-y²	-4.229
xy	2.158
xz	-0.821
yz	-1.223

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

	x	y	z
x	15.676	0.268	0.098
y	0.268	13.178	0.051
z	0.098	0.051	11.509

<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/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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