CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-593.944464
Energy at 298.15K	-593.957832
Nuclear repulsion energy	316.113327

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	2953	31.78
2	A	3241	2950	43.43
3	A	3232	2941	54.12
4	A	3224	2934	44.35
5	A	3217	2928	83.15
6	A	3204	2916	1.62
7	A	3186	2899	19.24
8	A	3167	2882	22.75
9	A	3158	2874	40.41
10	A	3151	2868	16.69
11	A	3144	2861	3.76
12	A	2856	2599	6.98
13	A	1639	1492	2.52
14	A	1623	1477	7.01
15	A	1622	1476	13.21
16	A	1611	1466	2.48
17	A	1610	1465	2.75
18	A	1604	1460	1.17
19	A	1551	1411	4.68
20	A	1540	1402	5.12
21	A	1531	1394	2.43
22	A	1511	1375	1.21
23	A	1470	1338	0.50
24	A	1438	1309	3.96
25	A	1367	1244	30.02
26	A	1294	1178	2.50
27	A	1278	1163	7.91
28	A	1237	1126	0.89
29	A	1167	1062	2.78
30	A	1118	1017	7.70
31	A	1064	969	1.25
32	A	1038	945	0.11
33	A	1006	915	0.51
34	A	983	894	1.95
35	A	969	881	3.04
36	A	843	767	3.12
37	A	737	671	3.84
38	A	508	462	0.46
39	A	434	395	0.50
40	A	400	364	0.11
41	A	385	351	0.15
42	A	357	325	1.21
43	A	275	251	0.94
44	A	254	231	3.22
45	A	246	224	0.32
46	A	210	192	1.12
47	A	184	168	13.77
48	A	60	55	1.99

Unscaled Zero Point Vibrational Energy (zpe) 37093.0 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 33758.4 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/cc-pVTZ

A	B	C
0.12358	0.07041	0.04796

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.212	-1.639	0.146
H2	-2.104	-2.023	-0.334
H3	-0.396	-2.306	-0.091
H4	-1.371	-1.678	1.220
C5	0.557	1.861	-0.008
H6	-0.230	2.496	0.379
H7	1.490	2.209	0.417
H8	0.611	1.992	-1.082
S9	1.768	-0.621	-0.121
H10	2.702	0.119	0.466
C11	0.310	0.399	0.352
H12	0.202	0.313	1.427
C13	-0.946	-0.201	-0.310
H14	-0.775	-0.212	-1.383
C15	-2.188	0.654	-0.041
H16	-2.354	0.779	1.025
H17	-2.119	1.636	-0.488
H18	-3.066	0.171	-0.454

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0836	1.0807	1.0857	3.9246	4.2555	4.7097	4.2443	3.1603	4.3024	2.5517	2.7288	1.5311	2.1369	2.4988	2.8147	3.4567	2.6587
H2	1.0836		1.7483	1.7519	4.7200	4.9438	5.6033	4.9046	4.1236	5.3223	3.4881	3.7247	2.1590	2.4799	2.6946	3.1246	3.6628	2.3985
H3	1.0807	1.7483		1.7501	4.2758	4.8276	4.9198	4.5246	2.7429	3.9737	2.8310	3.0853	2.1865	2.4900	3.4609	3.8209	4.3208	3.6597
H4	1.0857	1.7519	1.7501		4.2133	4.4078	4.8932	4.7641	3.5734	4.5153	2.8095	2.5458	2.1681	3.0464	2.7739	2.6537	3.8024	3.0148
C5	3.9246	4.7200	4.2758	4.2133		1.0826	1.0825	1.0835	2.7640	2.8028	1.5258	2.1404	2.5700	2.8219	2.9995	3.2734	2.7286	4.0226
H6	4.2555	4.9438	4.8276	4.4078	1.0826		1.7442	1.7593	3.7357	3.7746	2.1648	2.4594	2.8741	3.2760	2.7208	2.8065	2.2492	3.7602
H7	4.7097	5.6033	4.9198	4.8932	1.0825	1.7442		1.7512	2.8943	2.4160	2.1618	2.5052	3.5035	3.7725	4.0199	4.1467	3.7649	5.0664
H8	4.2443	4.9046	4.5246	4.7641	1.0835	1.7593	1.7512		3.0151	3.2053	2.1647	3.0465	2.7985	2.6207	3.2728	3.8346	2.8169	4.1508
S9	3.1603	4.1236	2.7429	3.5734	2.7640	3.7357	2.8943	3.0151		1.3285	1.8416	2.3918	2.7527	2.8680	4.1575	4.5020	4.5100	4.9092
H10	4.3024	5.3223	3.9737	4.5153	2.8028	3.7746	2.4160	3.2053	1.3285		2.4109	2.6850	3.7431	3.9516	4.9452	5.1294	5.1431	5.8403
C11	2.5517	3.4881	2.8310	2.8095	1.5258	2.1648	2.1618	2.1647	1.8416	2.4109		1.0830	1.5416	2.1360	2.5417	2.7738	2.8524	3.4778
H12	2.7288	3.7247	3.0853	2.5458	2.1404	2.4594	2.5052	3.0465	2.3918	2.6850	1.0830		2.1442	3.0206	2.8254	2.6292	3.2868	3.7725
C13	1.5311	2.1590	2.1865	2.1681	2.5700	2.8741	3.5035	2.7985	2.7527	3.7431	1.5416	2.1442		1.0869	1.5321	2.1742	2.1874	2.1567
H14	2.1369	2.4799	2.4900	3.0464	2.8219	3.2760	3.7725	2.6207	2.8680	3.9516	2.1360	3.0206	1.0869		2.1331	3.0458	2.4547	2.5016
C15	2.4988	2.6946	3.4609	2.7739	2.9995	2.7208	4.0199	3.2728	4.1575	4.9452	2.5417	2.8254	1.5321	2.1331		1.0860	1.0812	1.0833
H16	2.8147	3.1246	3.8209	2.6537	3.2734	2.8065	4.1467	3.8346	4.5020	5.1294	2.7738	2.6292	2.1742	3.0458	1.0860		1.7543	1.7501
H17	3.4567	3.6628	4.3208	3.8024	2.7286	2.2492	3.7649	2.8169	4.5100	5.1431	2.8524	3.2868	2.1874	2.4547	1.0812	1.7543		1.7447
H18	2.6587	2.3985	3.6597	3.0148	4.0226	3.7602	5.0664	4.1508	4.9092	5.8403	3.4778	3.7725	2.1567	2.5016	1.0833	1.7501	1.7447

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.286	C1	C13	H14	108.214
C1	C13	C15	109.317	H2	C1	H3	107.757
H2	C1	H4	107.721	H2	C1	C13	110.141
H3	C1	H4	107.765	H3	C1	C13	112.538
H4	C1	C13	110.742	C5	C11	S9	109.975
C5	C11	H12	109.079	C5	C11	C13	113.828
H6	C5	H7	107.343	H6	C5	H8	108.624
H6	C5	C11	111.047	H7	C5	H8	107.903
H7	C5	C11	110.812	H8	C5	C11	110.976
S9	C11	H12	106.844	S9	C11	C13	108.579
H10	S9	C11	97.699	C11	C13	H14	107.439
C11	C13	C15	111.563	H12	C11	C13	108.291
C13	C15	H16	111.142	C13	C15	H17	112.510
C13	C15	H18	109.911	H14	C13	C15	107.852
H16	C15	H17	108.092	H16	C15	H18	107.567
H17	C15	H18	107.424

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.302	-0.379	-0.589
2	H	0.100	0.074	0.136
3	H	0.119	0.104	0.165
4	H	0.089	0.058	0.122
5	C	-0.300	-0.202	-0.276
6	H	0.102	0.064	0.088
7	H	0.107	0.068	0.095
8	H	0.107	0.043	0.071
9	S	-0.215	-0.412	-0.412
10	H	0.089	0.210	0.217
11	C	-0.052	-0.039	-0.099
12	H	0.127	0.056	0.103
13	C	-0.084	0.574	0.558
14	H	0.122	-0.060	-0.006
15	C	-0.324	-0.400	-0.558
16	H	0.094	0.087	0.138
17	H	0.108	0.078	0.123
18	H	0.109	0.074	0.123

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

	x	y	z	Total
	-0.970	1.344	0.652	1.781
CHELPG
AIM
ESP	-1.011	1.381	0.707	1.852

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.634	2.568	1.962
y	2.568	-49.004	0.765
z	1.962	0.765	-48.314

Traceless
	x	y	z
x	1.024	2.568	1.962
y	2.568	-1.029	0.765
z	1.962	0.765	0.005

Polar
3z²-r²	0.010
x²-y²	1.369
xy	2.568
xz	1.962
yz	0.765

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

	x	y	z
x	12.802	-0.325	0.017
y	-0.325	11.444	0.208
z	0.017	0.208	9.255

<r²> (average value of r²) Å²

<r²>	250.084
(<r²>)^1/2	15.814

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: HF/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 (2-Butanethiol, 3-methyl-)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)