CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-595.982758
Energy at 298.15K	-595.995556
HF Energy	-595.982758
Nuclear repulsion energy	306.569321

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3009	12.54
2	A	3135	2997	29.20
3	A	3127	2989	34.39
4	A	3123	2985	65.86
5	A	3119	2982	8.72
6	A	3079	2944	19.89
7	A	3074	2939	20.25
8	A	3052	2918	26.05
9	A	3049	2915	41.54
10	A	3043	2909	9.26
11	A	3035	2901	7.35
12	A	2779	2656	4.47
13	A	1521	1454	10.33
14	A	1511	1445	2.74
15	A	1510	1443	10.71
16	A	1503	1437	2.56
17	A	1499	1433	3.63
18	A	1490	1424	5.85
19	A	1429	1366	9.56
20	A	1428	1365	5.76
21	A	1402	1340	1.96
22	A	1387	1326	0.44
23	A	1339	1280	0.54
24	A	1314	1256	6.03
25	A	1277	1220	5.56
26	A	1236	1182	7.06
27	A	1193	1141	0.79
28	A	1157	1106	2.69
29	A	1093	1045	0.91
30	A	1051	1005	0.75
31	A	1041	995	2.48
32	A	993	950	4.95
33	A	953	911	0.62
34	A	909	869	3.20
35	A	884	845	0.87
36	A	814	778	0.93
37	A	796	761	7.26
38	A	732	700	0.81
39	A	465	444	0.12
40	A	405	387	0.06
41	A	389	372	0.85
42	A	266	254	0.12
43	A	251	240	0.02
44	A	206	197	1.75
45	A	184	176	0.13
46	A	133	127	9.28
47	A	102	98	0.37
48	A	36	34	10.46

Unscaled Zero Point Vibrational Energy (zpe) 35327.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 33773.4 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 wB97X-D/cc-pVTZ

A	B	C
0.14919	0.05062	0.04042

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.025	1.900	0.004
H2	-0.991	2.102	-0.335
H3	0.073	2.135	1.070
H4	0.694	2.582	-0.520
S5	-2.211	-0.400	-0.162
H6	-2.691	-1.504	0.429
C7	-0.497	-0.534	0.470
H8	-0.494	-0.336	1.543
H9	-0.169	-1.556	0.305
C10	0.436	0.450	-0.241
H11	0.372	0.250	-1.315
C12	2.499	-1.106	-0.202
H13	3.563	-1.136	0.035
H14	2.029	-1.940	0.319
H15	2.393	-1.282	-1.274
C16	1.893	0.237	0.190
H17	2.491	1.033	-0.259
H18	1.970	0.377	1.272

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0894	1.0925	1.0904	3.2121	4.3752	2.5323	2.7631	3.4750	1.5273	2.1411	3.8997	4.6623	4.3434	4.1674	2.5089	2.6278	2.7770
H2	1.0894		1.7626	1.7621	2.7892	4.0590	2.7998	3.1168	3.8037	2.1848	2.4994	4.7426	5.5995	5.0878	4.8765	3.4747	3.6431	3.7847
H3	1.0925	1.7626		1.7652	3.6275	4.6139	2.7938	2.5781	3.7772	2.1653	3.0546	4.2441	4.8935	4.5820	4.7487	2.7736	2.9715	2.5940
H4	1.0904	1.7621	1.7652		4.1792	5.3906	3.4797	3.7658	4.3074	2.1664	2.4850	4.1189	4.7287	4.7893	4.2876	2.7283	2.3866	3.1149
S5	3.2121	2.7892	3.6275	4.1792		1.3407	1.8320	2.4204	2.3930	2.7809	2.9027	4.7635	5.8239	4.5371	4.8180	4.1685	4.9170	4.4880
H6	4.3752	4.0590	4.6139	5.3906	1.3407		2.3997	2.7263	2.5262	3.7471	3.9372	5.2440	6.2772	4.7421	5.3666	4.9097	5.8110	5.0965
C7	2.5323	2.7998	2.7938	3.4797	1.8320	2.3997		1.0910	1.0865	1.5300	2.1342	3.1236	4.1268	2.8951	3.4571	2.5268	3.4518	2.7491
H8	2.7631	3.1168	2.5781	3.7658	2.4204	2.7263	1.0910		1.7686	2.1588	3.0429	3.5494	4.4009	3.2307	4.1428	2.8031	3.7459	2.5789
H9	3.4750	3.8037	3.7772	4.3074	2.3930	2.5262	1.0865	1.7686		2.1649	2.4859	2.7529	3.7647	2.2313	3.0217	2.7350	3.7549	3.0410
C10	1.5273	2.1848	2.1653	2.1664	2.7809	3.7471	1.5300	2.1588	2.1649		1.0948	2.5851	3.5170	2.9264	2.8102	1.5349	2.1370	2.1560
H11	2.1411	2.4994	3.0546	2.4850	2.9027	3.9372	2.1342	3.0429	2.4859	1.0948		2.7576	3.7317	3.1959	2.5361	2.1399	2.4938	3.0437
C12	3.8997	4.7426	4.2441	4.1189	4.7635	5.2440	3.1236	3.5494	2.7529	2.5851	2.7576		1.0899	1.0898	1.0913	1.5247	2.1404	2.1578
H13	4.6623	5.5995	4.8935	4.7287	5.8239	6.2772	4.1268	4.4009	3.7647	3.5170	3.7317	1.0899		1.7545	1.7620	2.1665	2.4372	2.5212
H14	4.3434	5.0878	4.5820	4.7893	4.5371	4.7421	2.8951	3.2307	2.2313	2.9264	3.1959	1.0898	1.7545		1.7619	2.1847	3.0640	2.5063
H15	4.1674	4.8765	4.7487	4.2876	4.8180	5.3666	3.4571	4.1428	3.0217	2.8102	2.5361	1.0913	1.7620	1.7619		2.1673	2.5295	3.0685
C16	2.5089	3.4747	2.7736	2.7283	4.1685	4.9097	2.5268	2.8031	2.7350	1.5349	2.1399	1.5247	2.1665	2.1847	2.1673		1.0925	1.0945
H17	2.6278	3.6431	2.9715	2.3866	4.9170	5.8110	3.4518	3.7459	3.7549	2.1370	2.4938	2.1404	2.4372	3.0640	2.5295	1.0925		1.7460
H18	2.7770	3.7847	2.5940	3.1149	4.4880	5.0965	2.7491	2.5789	3.0410	2.1560	3.0437	2.1578	2.5212	2.5063	3.0685	1.0945	1.7460

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	111.845	C1	C10	H11	108.350
C1	C10	C16	110.029	H2	C1	H3	107.771
H2	C1	H4	107.876	H2	C1	C10	112.131
H3	C1	H4	107.934	H3	C1	C10	110.383
H4	C1	C10	110.594	S5	C7	H8	109.163
S5	C7	H9	107.391	S5	C7	C10	111.301
H6	S5	C7	97.071	C7	C10	H11	107.647
C7	C10	C16	111.065	H8	C7	H9	108.626
H8	C7	C10	109.770	H9	C7	C10	110.518
C10	C16	C12	115.326	C10	C16	H17	107.658
C10	C16	H18	109.009	H11	C10	C16	107.751
C12	C16	H17	108.615	C12	C16	H18	109.857
H13	C12	H14	107.205	H13	C12	H15	107.763
H13	C12	C16	110.820	H14	C12	H15	107.765
H14	C12	C16	112.291	H15	C12	C16	110.800
H17	C16	H18	105.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	H	0.113
3	H	0.089
4	H	0.095
5	S	-0.182
6	H	0.098
7	C	-0.193
8	H	0.112
9	H	0.123
10	C	-0.076
11	H	0.114
12	C	-0.291
13	H	0.098
14	H	0.088
15	H	0.092
16	C	-0.175
17	H	0.098
18	H	0.093

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

	x	y	z	Total
	1.423	-0.580	0.741	1.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.649	2.161	-1.551
y	2.161	-46.281	-1.681
z	-1.551	-1.681	-47.847

Traceless
	x	y	z
x	-2.585	2.161	-1.551
y	2.161	2.467	-1.681
z	-1.551	-1.681	0.118

Polar
3z²-r²	0.236
x²-y²	-3.368
xy	2.161
xz	-1.551
yz	-1.681

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

	x	y	z
x	13.843	0.251	0.212
y	0.251	11.466	-0.214
z	0.212	-0.214	9.857

<r²> (average value of r²) Å²

<r²>	285.474
(<r²>)^1/2	16.896

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

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