CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-596.058164
Energy at 298.15K	-596.070963
Nuclear repulsion energy	305.192690

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3005	11.83
2	A	3093	2991	30.10
3	A	3085	2983	47.57
4	A	3080	2979	52.05
5	A	3077	2975	12.02
6	A	3040	2939	24.78
7	A	3033	2933	13.24
8	A	3022	2922	27.96
9	A	3018	2919	30.31
10	A	3003	2904	19.82
11	A	2993	2894	1.78
12	A	2684	2595	3.44
13	A	1511	1461	9.12
14	A	1504	1454	11.36
15	A	1503	1454	4.04
16	A	1501	1452	0.59
17	A	1490	1441	2.27
18	A	1483	1434	5.41
19	A	1419	1372	7.89
20	A	1417	1370	3.15
21	A	1386	1340	3.50
22	A	1370	1325	0.82
23	A	1332	1288	1.43
24	A	1307	1264	9.38
25	A	1273	1231	7.04
26	A	1230	1189	6.27
27	A	1177	1138	0.76
28	A	1142	1105	2.83
29	A	1081	1046	1.17
30	A	1033	999	0.78
31	A	1027	993	2.22
32	A	983	950	4.88
33	A	939	908	0.40
34	A	893	864	2.23
35	A	869	840	0.87
36	A	801	775	1.20
37	A	774	749	6.90
38	A	715	692	1.22
39	A	456	441	0.14
40	A	397	384	0.07
41	A	378	366	0.83
42	A	252	244	0.01
43	A	236	228	0.50
44	A	206	200	0.10
45	A	197	191	1.03
46	A	162	157	11.65
47	A	98	94	0.14
48	A	68	66	4.73

Unscaled Zero Point Vibrational Energy (zpe) 34923.2 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 33770.8 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.14793	0.04991	0.03997

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.028	1.910	-0.006
H2	-0.990	2.108	-0.339
H3	0.085	2.168	1.055
H4	0.692	2.585	-0.548
S5	-2.217	-0.407	-0.169
H6	-2.692	-1.508	0.434
C7	-0.502	-0.521	0.491
H8	-0.518	-0.296	1.559
H9	-0.168	-1.546	0.357
C10	0.436	0.451	-0.234
H11	0.370	0.239	-1.307
C12	2.508	-1.111	-0.215
H13	3.564	-1.155	0.056
H14	2.018	-1.958	0.265
H15	2.439	-1.257	-1.295
C16	1.898	0.229	0.199
H17	2.498	1.035	-0.231
H18	1.970	0.349	1.286

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0899	1.0929	1.0909	3.2313	4.3909	2.5376	2.7597	3.4812	1.5322	2.1457	3.9142	4.6795	4.3586	4.1842	2.5226	2.6292	2.8069
H2	1.0899		1.7614	1.7614	2.8035	4.0702	2.7995	3.0991	3.8094	2.1886	2.5062	4.7554	5.6160	5.0937	4.8987	3.4871	3.6506	3.8079
H3	1.0929	1.7614		1.7642	3.6646	4.6487	2.8091	2.5864	3.7876	2.1752	3.0627	4.2703	4.9132	4.6243	4.7745	2.7888	2.9590	2.6303
H4	1.0909	1.7614	1.7642		4.1908	5.4010	3.4863	3.7691	4.3159	2.1722	2.4870	4.1314	4.7537	4.8021	4.2863	2.7503	2.4004	3.1622
S5	3.2313	2.8035	3.6646	4.1908		1.3418	1.8414	2.4262	2.4027	2.7895	2.8993	4.7777	5.8335	4.5310	4.8654	4.1800	4.9309	4.4970
H6	4.3909	4.0702	4.6487	5.4010	1.3418		2.4028	2.7317	2.5254	3.7508	3.9314	5.2554	6.2770	4.7342	5.4202	4.9128	5.8173	5.0901
C7	2.5376	2.7995	2.8091	3.4863	1.8414	2.4028		1.0910	1.0868	1.5333	2.1380	3.1479	4.1380	2.9099	3.5192	2.5309	3.4556	2.7384
H8	2.7597	3.0991	2.5864	3.7691	2.4262	2.7317	1.0910		1.7691	2.1640	3.0474	3.6011	4.4335	3.2964	4.2206	2.8211	3.7508	2.5848
H9	3.4812	3.8094	3.7876	4.3159	2.4027	2.5254	1.0868	1.7691		2.1687	2.4986	2.7711	3.7643	2.2263	3.1000	2.7280	3.7570	3.0041
C10	1.5322	2.1886	2.1752	2.1722	2.7895	3.7508	1.5333	2.1640	2.1687		1.0957	2.5949	3.5278	2.9250	2.8384	1.5405	2.1426	2.1618
H11	2.1457	2.5062	3.0627	2.4870	2.8993	3.9314	2.1380	3.0474	2.4986	1.0957		2.7538	3.7413	3.1641	2.5530	2.1451	2.5137	3.0484
C12	3.9142	4.7554	4.2703	4.1314	4.7777	5.2554	3.1479	3.6011	2.7711	2.5949	2.7538		1.0908	1.0905	1.0920	1.5295	2.1463	2.1613
H13	4.6795	5.6160	4.9132	4.7537	5.8335	6.2770	4.1380	4.4335	3.7643	3.5278	3.7413	1.0908		1.7547	1.7610	2.1705	2.4526	2.5121
H14	4.3586	5.0937	4.6243	4.8021	4.5310	4.7342	2.9099	3.2964	2.2263	2.9250	3.1641	1.0905	1.7547		1.7618	2.1913	3.0720	2.5226
H15	4.1842	4.8987	4.7745	4.2863	4.8654	5.4202	3.5192	4.2206	3.1000	2.8384	2.5530	1.0920	1.7610	1.7618		2.1761	2.5283	3.0754
C16	2.5226	3.4871	2.7888	2.7503	4.1800	4.9128	2.5309	2.8211	2.7280	1.5405	2.1451	1.5295	2.1705	2.1913	2.1761		1.0933	1.0952
H17	2.6292	3.6506	2.9590	2.4004	4.9309	5.8173	3.4556	3.7508	3.7570	2.1426	2.5137	2.1463	2.4526	3.0720	2.5283	1.0933		1.7461
H18	2.8069	3.8079	2.6303	3.1622	4.4970	5.0901	2.7384	2.5848	3.0041	2.1618	3.0484	2.1613	2.5121	2.5226	3.0754	1.0952	1.7461

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	111.746	C1	C10	H11	108.327
C1	C10	C16	110.366	H2	C1	H3	107.603
H2	C1	H4	107.747	H2	C1	C10	112.061
H3	C1	H4	107.779	H3	C1	C10	110.797
H4	C1	C10	110.678	S5	C7	H8	108.956
S5	C7	H9	107.462	S5	C7	C10	111.171
H6	S5	C7	96.767	C7	C10	H11	107.663
C7	C10	C16	110.853	H8	C7	H9	108.651
H8	C7	C10	109.951	H9	C7	C10	110.574
C10	C16	C12	115.395	C10	C16	H17	107.670
C10	C16	H18	109.040	H11	C10	C16	107.729
C12	C16	H17	108.689	C12	C16	H18	109.755
H13	C12	H14	107.116	H13	C12	H15	107.559
H13	C12	C16	110.742	H14	C12	H15	107.651
H14	C12	C16	112.435	H15	C12	C16	111.113
H17	C16	H18	105.847

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	H	0.158
3	H	0.146
4	H	0.143
5	S	-0.377
6	H	0.144
7	C	-0.301
8	H	0.173
9	H	0.159
10	C	-0.166
11	H	0.143
12	C	-0.526
13	H	0.138
14	H	0.146
15	H	0.147
16	C	0.007
17	H	0.131
18	H	0.145

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

	x	y	z	Total
	1.470	-0.489	0.721	1.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	14.860	0.139	0.132
y	0.139	12.367	0.095
z	0.132	0.095	10.846

<r²> (average value of r²) Å²

<r²>	289.032
(<r²>)^1/2	17.001

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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: B3LYP/6-311+G(3df,2p)

States and conformations

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