CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-593.936673
Energy at 298.15K	-593.949893
Nuclear repulsion energy	306.267971

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	2965	16.02
2	A	3231	2936	42.01
3	A	3220	2925	98.09
4	A	3210	2917	72.44
5	A	3208	2915	16.60
6	A	3192	2900	19.38
7	A	3172	2882	14.85
8	A	3155	2867	19.31
9	A	3154	2866	57.68
10	A	3145	2857	11.10
11	A	3136	2849	7.45
12	A	2860	2598	4.19
13	A	1627	1478	7.82
14	A	1622	1473	6.93
15	A	1619	1471	4.30
16	A	1617	1469	1.30
17	A	1610	1463	4.36
18	A	1603	1456	4.50
19	A	1543	1402	4.28
20	A	1541	1400	5.12
21	A	1514	1375	2.74
22	A	1501	1364	1.38
23	A	1445	1313	1.53
24	A	1421	1291	15.55
25	A	1385	1258	5.92
26	A	1333	1211	6.94
27	A	1272	1156	1.51
28	A	1235	1122	3.09
29	A	1174	1067	1.12
30	A	1111	1009	1.39
31	A	1099	999	1.28
32	A	1058	961	3.04
33	A	1008	916	0.91
34	A	970	881	2.33
35	A	933	848	0.84
36	A	857	779	0.52
37	A	836	760	7.19
38	A	766	696	1.57
39	A	487	442	0.12
40	A	424	385	0.25
41	A	407	370	0.89
42	A	276	251	0.10
43	A	258	234	0.45
44	A	227	206	0.07
45	A	215	196	1.41
46	A	173	157	13.96
47	A	99	90	0.69
48	A	55	50	6.44

Unscaled Zero Point Vibrational Energy (zpe) 37131.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33737.4 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 HF/6-311+G(3df,2p)

A	B	C
0.14795	0.05025	0.04019

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.046	1.913	-0.008
H2	-0.963	2.123	-0.340
H3	0.106	2.170	1.045
H4	0.715	2.572	-0.549
S5	-2.209	-0.409	-0.173
H6	-2.711	-1.459	0.463
C7	-0.513	-0.509	0.494
H8	-0.535	-0.276	1.550
H9	-0.181	-1.527	0.375
C10	0.435	0.451	-0.234
H11	0.368	0.241	-1.299
C12	2.495	-1.120	-0.215
H13	3.545	-1.159	0.049
H14	2.012	-1.961	0.268
H15	2.419	-1.266	-1.287
C16	1.890	0.219	0.201
H17	2.494	1.014	-0.225
H18	1.963	0.333	1.280

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0821	1.0858	1.0837	3.2410	4.3809	2.5356	2.7488	3.4692	1.5301	2.1367	3.9040	4.6568	4.3531	4.1684	2.5129	2.6172	2.7985
H2	1.0821		1.7507	1.7490	2.8267	4.0654	2.7966	3.0836	3.8007	2.1815	2.4956	4.7416	5.5891	5.0883	4.8799	3.4718	3.6318	3.7930
H3	1.0858	1.7507		1.7532	3.6738	4.6311	2.8044	2.5785	3.7687	2.1681	3.0469	4.2564	4.8887	4.6150	4.7534	2.7748	2.9414	2.6223
H4	1.0837	1.7490	1.7532		4.1925	5.3859	3.4764	3.7521	4.2966	2.1626	2.4728	4.1123	4.7208	4.7850	4.2635	2.7348	2.3870	3.1491
S5	3.2410	2.8267	3.6738	4.1925		1.3259	1.8252	2.4061	2.3807	2.7813	2.8866	4.7577	5.8075	4.5192	4.8373	4.1642	4.9142	4.4799
H6	4.3809	4.0654	4.6311	5.3859	1.3259		2.3949	2.7052	2.5332	3.7458	3.9336	5.2607	6.2774	4.7538	5.4241	4.9049	5.8037	5.0722
C7	2.5356	2.7966	2.8044	3.4764	1.8252	2.3949		1.0823	1.0780	1.5326	2.1332	3.1498	4.1340	2.9213	3.5131	2.5280	3.4465	2.7310
H8	2.7488	3.0836	2.5785	3.7521	2.4061	2.7052	1.0823		1.7530	2.1569	3.0329	3.6065	4.4364	3.3119	4.2140	2.8189	3.7404	2.5851
H9	3.4692	3.8007	3.7687	4.2966	2.3807	2.5332	1.0780	1.7530		2.1595	2.4961	2.7696	3.7582	2.2375	3.0969	2.7147	3.7380	2.9792
C10	1.5301	2.1815	2.1681	2.1626	2.7813	3.7458	1.5326	2.1569	2.1595		1.0872	2.5904	3.5134	2.9248	2.8271	1.5364	2.1347	2.1545
H11	2.1367	2.4956	3.0469	2.4728	2.8866	3.9336	2.1332	3.0329	2.4961	1.0872		2.7479	3.7244	3.1634	2.5453	2.1373	2.5040	3.0339
C12	3.9040	4.7416	4.2564	4.1123	4.7577	5.2607	3.1498	3.6065	2.7696	2.5904	2.7479		1.0839	1.0831	1.0850	1.5273	2.1342	2.1518
H13	4.6568	5.5891	4.8887	4.7208	5.8075	6.2774	4.1340	4.4364	3.7582	3.5134	3.7244	1.0839		1.7443	1.7507	2.1590	2.4291	2.4992
H14	4.3531	5.0883	4.6150	4.7850	4.5192	4.7538	2.9213	3.3119	2.2375	2.9248	3.1634	1.0831	1.7443		1.7518	2.1845	3.0537	2.5077
H15	4.1684	4.8799	4.7534	4.2635	4.8373	5.4241	3.5131	4.2140	3.0969	2.8271	2.5453	1.0850	1.7507	1.7518		2.1682	2.5161	3.0591
C16	2.5129	3.4718	2.7748	2.7348	4.1642	4.9049	2.5280	2.8189	2.7147	1.5364	2.1373	1.5273	2.1590	2.1845	2.1682		1.0854	1.0875
H17	2.6172	3.6318	2.9414	2.3870	4.9142	5.8037	3.4465	3.7404	3.7380	2.1347	2.5040	2.1342	2.4291	3.0537	2.5161	1.0854		1.7358
H18	2.7985	3.7930	2.6223	3.1491	4.4799	5.0722	2.7310	2.5851	2.9792	2.1545	3.0339	2.1518	2.4992	2.5077	3.0591	1.0875	1.7358

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	111.771	C1	C10	H11	108.259
C1	C10	C16	110.065	H2	C1	H3	107.711
H2	C1	H4	107.712	H2	C1	C10	112.122
H3	C1	H4	107.821	H3	C1	C10	110.812
H4	C1	C10	110.494	S5	C7	H8	109.007
S5	C7	H9	107.360	S5	C7	C10	111.552
H6	S5	C7	97.673	C7	C10	H11	107.812
C7	C10	C16	110.919	H8	C7	H9	108.474
H8	C7	C10	109.947	H9	C7	C10	110.412
C10	C16	C12	115.454	C10	C16	H17	107.773
C10	C16	H18	109.189	H11	C10	C16	107.872
C12	C16	H17	108.350	C12	C16	H18	109.611
H13	C12	H14	107.212	H13	C12	H15	107.649
H13	C12	C16	110.394	H14	C12	H15	107.807
H14	C12	C16	112.503	H15	C12	C16	111.067
H17	C16	H18	106.035

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.366
2	H	0.139
3	H	0.133
4	H	0.124
5	S	-0.391
6	H	0.129
7	C	-0.294
8	H	0.158
9	H	0.132
10	C	-0.107
11	H	0.117
12	C	-0.426
13	H	0.114
14	H	0.127
15	H	0.131
16	C	0.044
17	H	0.109
18	H	0.128

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

	x	y	z	Total
	1.518	-0.541	0.848	1.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.730	2.204	-1.764
y	2.204	-47.070	-1.828
z	-1.764	-1.828	-48.340

Traceless
	x	y	z
x	-3.025	2.204	-1.764
y	2.204	2.465	-1.828
z	-1.764	-1.828	0.560

Polar
3z²-r²	1.119
x²-y²	-3.660
xy	2.204
xz	-1.764
yz	-1.828

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

	x	y	z
x	13.695	0.132	0.149
y	0.132	11.452	0.065
z	0.149	0.065	10.144

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

States and conformations

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