CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-592.808169
Energy at 298.15K	-592.820982
Nuclear repulsion energy	303.217085

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3046	11.89
2	A	3136	3014	23.71
3	A	3131	3009	52.19
4	A	3125	3003	30.65
5	A	3121	3000	11.02
6	A	3097	2977	13.56
7	A	3084	2964	6.76
8	A	3062	2943	13.00
9	A	3054	2935	14.41
10	A	3050	2931	21.83
11	A	3043	2925	10.12
12	A	2480	2384	39.36
13	A	1567	1506	13.84
14	A	1560	1499	11.68
15	A	1558	1497	9.20
16	A	1556	1495	4.36
17	A	1537	1477	4.28
18	A	1517	1458	8.99
19	A	1458	1401	2.30
20	A	1456	1399	24.56
21	A	1409	1354	2.13
22	A	1388	1334	1.42
23	A	1360	1308	0.28
24	A	1336	1285	10.01
25	A	1299	1249	10.52
26	A	1259	1210	5.84
27	A	1202	1155	0.38
28	A	1163	1118	3.07
29	A	1099	1056	2.48
30	A	1052	1012	3.22
31	A	1037	997	0.68
32	A	1016	976	14.26
33	A	942	906	0.65
34	A	886	851	8.18
35	A	877	843	1.32
36	A	814	783	2.60
37	A	773	743	14.07
38	A	700	673	4.57
39	A	461	443	0.29
40	A	395	380	0.10
41	A	384	369	1.51
42	A	258	248	0.16
43	A	238	229	1.44
44	A	212	204	0.12
45	A	199	192	2.81
46	A	140	135	20.84
47	A	101	97	0.27
48	A	66	64	14.00

Unscaled Zero Point Vibrational Energy (zpe) 35412.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34038.9 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 B3PW91/3-21G

A	B	C
0.14878	0.04909	0.03957

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.897	0.002
H2	-1.031	2.057	-0.305
H3	0.091	2.133	1.071
H4	0.647	2.591	-0.557
S5	-2.242	-0.401	-0.170
H6	-2.722	-1.526	0.457
C7	-0.461	-0.537	0.501
H8	-0.479	-0.297	1.569
H9	-0.139	-1.569	0.349
C10	0.446	0.443	-0.251
H11	0.377	0.224	-1.326
C12	2.524	-1.102	-0.217
H13	3.585	-1.146	0.057
H14	2.019	-1.942	0.274
H15	2.446	-1.241	-1.303
C16	1.915	0.249	0.197
H17	2.510	1.059	-0.248
H18	1.972	0.371	1.288

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0956	1.0980	1.0966	3.2210	4.4020	2.5283	2.7401	3.4867	1.5394	2.1672	3.9212	4.6970	4.3420	4.1828	2.5276	2.6504	2.8000
H2	1.0956		1.7775	1.7793	2.7439	4.0348	2.7757	3.0594	3.7915	2.1892	2.5270	4.7575	5.6310	5.0627	4.8959	3.4930	3.6798	3.7949
H3	1.0980	1.7775		1.7803	3.6616	4.6562	2.7853	2.5458	3.7792	2.1746	3.0773	4.2482	4.8982	4.5777	4.7505	2.7639	2.9569	2.5863
H4	1.0966	1.7793	1.7803		4.1774	5.4157	3.4827	3.7591	4.3297	2.1789	2.5029	4.1568	4.7934	4.8080	4.2988	2.7674	2.4315	3.1761
S5	3.2210	2.7439	3.6616	4.1774		1.3741	1.9081	2.4776	2.4604	2.8189	2.9304	4.8177	5.8788	4.5523	4.8955	4.2232	4.9720	4.5254
H6	4.4020	4.0348	4.6562	5.4157	1.3741		2.4687	2.7881	2.5855	3.7970	3.9810	5.3066	6.3314	4.7628	5.4671	4.9719	5.8785	5.1307
C7	2.5283	2.7757	2.7853	3.4827	1.9081	2.4687		1.0942	1.0920	1.5321	2.1489	3.1218	4.1156	2.8590	3.4926	2.5205	3.4544	2.7133
H8	2.7401	3.0594	2.5458	3.7591	2.4776	2.7881	1.0942		1.7946	2.1712	3.0631	3.5859	4.4189	3.2590	4.2063	2.8130	3.7519	2.5564
H9	3.4867	3.7915	3.7792	4.3297	2.4604	2.5855	1.0920	1.7946		2.1798	2.5076	2.7628	3.7597	2.1914	3.0853	2.7476	3.7794	3.0174
C10	1.5394	2.1892	2.1746	2.1789	2.8189	3.7970	1.5321	2.1712	2.1798		1.0995	2.5898	3.5318	2.9043	2.8185	1.5472	2.1537	2.1680
H11	2.1672	2.5270	3.0773	2.5029	2.9304	3.9810	2.1489	3.0631	2.5076	1.0995		2.7567	3.7526	3.1538	2.5357	2.1639	2.5315	3.0655
C12	3.9212	4.7575	4.2482	4.1568	4.8177	5.3066	3.1218	3.5859	2.7628	2.5898	2.7567		1.0966	1.0959	1.0972	1.5392	2.1618	2.1776
H13	4.6970	5.6310	4.8982	4.7934	5.8788	6.3314	4.1156	4.4189	3.7597	3.5318	3.7526	1.0966		1.7699	1.7761	2.1812	2.4726	2.5341
H14	4.3420	5.0627	4.5777	4.8080	4.5523	4.7628	2.8590	3.2590	2.1914	2.9043	3.1538	1.0959	1.7699		1.7772	2.1947	3.0852	2.5258
H15	4.1828	4.8959	4.7505	4.2988	4.8955	5.4671	3.4926	4.2063	3.0853	2.8185	2.5357	1.0972	1.7761	1.7772		2.1799	2.5318	3.0883
C16	2.5276	3.4930	2.7639	2.7674	4.2232	4.9719	2.5205	2.8130	2.7476	1.5472	2.1639	1.5392	2.1812	2.1947	2.1799		1.0991	1.0998
H17	2.6504	3.6798	2.9569	2.4315	4.9720	5.8785	3.4544	3.7519	3.7794	2.1537	2.5315	2.1618	2.4726	3.0852	2.5318	1.0991		1.7670
H18	2.8000	3.7949	2.5863	3.1761	4.5254	5.1307	2.7133	2.5564	3.0174	2.1680	3.0655	2.1776	2.5341	2.5258	3.0883	1.0998	1.7670

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	110.799	C1	C10	H11	109.287
C1	C10	C16	109.951	H2	C1	H3	108.250
H2	C1	H4	108.518	H2	C1	C10	111.246
H3	C1	H4	108.433	H3	C1	C10	109.944
H4	C1	C10	110.373	S5	C7	H8	108.144
S5	C7	H9	107.028	S5	C7	C10	109.566
H6	S5	C7	96.191	C7	C10	H11	108.369
C7	C10	C16	109.877	H8	C7	H9	110.347
H8	C7	C10	110.412	H9	C7	C10	111.233
C10	C16	C12	114.091	C10	C16	H17	107.748
C10	C16	H18	108.801	H11	C10	C16	108.507
C12	C16	H17	108.901	C12	C16	H18	110.090
H13	C12	H14	107.658	H13	C12	H15	108.119
H13	C12	C16	110.569	H14	C12	H15	108.260
H14	C12	C16	111.678	H15	C12	C16	110.432
H17	C16	H18	106.945

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.596
2	H	0.239
3	H	0.206
4	H	0.210
5	S	-0.009
6	H	0.084
7	C	-0.629
8	H	0.246
9	H	0.254
10	C	-0.280
11	H	0.234
12	C	-0.622
13	H	0.214
14	H	0.207
15	H	0.213
16	C	-0.397
17	H	0.219
18	H	0.208

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

	x	y	z	Total
	1.667	-0.829	1.018	2.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.167	2.688	-2.151
y	2.688	-45.727	-1.642
z	-2.151	-1.642	-47.994

Traceless
	x	y	z
x	-3.307	2.688	-2.151
y	2.688	3.354	-1.642
z	-2.151	-1.642	-0.047

Polar
3z²-r²	-0.094
x²-y²	-4.440
xy	2.688
xz	-2.151
yz	-1.642

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	290.971
(<r²>)^1/2	17.058

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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