CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-593.945405
Energy at 298.15K	-593.958741
HF Energy	-593.945405
Nuclear repulsion energy	302.095042

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	2922	92.22
2	A'	3215	2914	99.72
3	A'	3210	2909	26.65
4	A'	3166	2869	10.94
5	A'	3157	2861	34.02
6	A'	3137	2844	13.87
7	A'	2854	2587	6.55
8	A'	1629	1477	9.99
9	A'	1627	1475	4.49
10	A'	1620	1469	2.22
11	A'	1610	1459	7.25
12	A'	1550	1405	5.33
13	A'	1518	1376	1.28
14	A'	1474	1336	19.69
15	A'	1382	1253	13.44
16	A'	1303	1181	1.68
17	A'	1231	1116	2.52
18	A'	1091	989	1.11
19	A'	1056	957	1.03
20	A'	942	853	0.96
21	A'	821	744	1.27
22	A'	809	733	6.27
23	A'	562	510	0.44
24	A'	407	369	0.52
25	A'	275	249	0.50
26	A'	263	239	0.70
27	A'	198	179	1.54
28	A"	3265	2959	19.53
29	A"	3212	2911	39.69
30	A"	3208	2908	2.42
31	A"	3189	2890	15.50
32	A"	3153	2858	40.49
33	A"	1616	1465	0.66
34	A"	1604	1454	0.52
35	A"	1532	1389	7.69
36	A"	1490	1351	1.21
37	A"	1427	1294	0.00
38	A"	1314	1191	3.43
39	A"	1184	1073	0.04
40	A"	1045	947	0.50
41	A"	1034	938	0.15
42	A"	997	903	0.01
43	A"	824	746	1.74
44	A"	393	356	0.01
45	A"	254	231	0.20
46	A"	210	190	15.42
47	A"	106	96	0.64
48	A"	63	57	6.30

Unscaled Zero Point Vibrational Energy (zpe) 37224.3 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33740.1 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/Def2TZVPP

A	B	C
0.19993	0.03987	0.03718

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.583	-0.537	0.000
H2	2.521	0.011	0.000
S3	-2.085	1.499	0.000
H4	-3.246	0.859	0.000
C5	-0.963	0.060	0.000
C6	0.486	0.547	0.000
C7	1.583	-1.401	1.263
C8	1.583	-1.401	-1.263
H9	-1.177	-0.531	0.875
H10	-1.177	-0.531	-0.875
H11	0.632	1.182	-0.867
H12	0.632	1.182	0.867
H13	2.458	-2.040	-1.290
H14	2.458	-2.040	1.290
H15	0.716	-2.048	1.311
H16	0.716	-2.048	-1.311
H17	1.594	-0.792	2.160
H18	1.594	-0.792	-2.160

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0865	4.1953	5.0266	2.6158	1.5426	1.5303	1.5303	2.8955	2.8955	2.1482	2.1482	2.1649	2.1649	2.1800	2.1800	2.1749	2.1749
H2	1.0865		4.8403	5.8288	3.4849	2.1044	2.1142	2.1142	3.8386	3.8386	2.3861	2.3861	2.4235	2.4235	3.0360	3.0360	2.4841	2.4841
S3	4.1953	4.8403		1.3256	1.8241	2.7415	4.8436	4.8436	2.3899	2.3899	2.8693	2.8693	5.9013	5.9013	4.7055	4.7055	4.8421	4.8421
H4	5.0266	5.8288	1.3256		2.4179	3.7449	5.4792	5.4792	2.6417	2.6417	3.9866	3.9866	6.5269	6.5269	5.0853	5.0853	5.5507	5.5507
C5	2.6158	3.4849	1.8241	2.4179		1.5293	3.1964	3.1964	1.0778	1.0778	2.1347	2.1347	4.2168	4.2168	2.9971	2.9971	3.4541	3.4541
C6	1.5426	2.1044	2.7415	3.7449	1.5293		2.5682	2.5682	2.1668	2.1668	1.0848	1.0848	3.4993	3.4993	2.9165	2.9165	2.7724	2.7724
C7	1.5303	2.1142	4.8436	5.4792	3.1964	2.5682		2.5262	2.9198	3.5983	3.4812	2.7816	2.7732	1.0835	1.0830	2.7920	1.0839	3.4766
C8	1.5303	2.1142	4.8436	5.4792	3.1964	2.5682	2.5262		3.5983	2.9198	2.7816	3.4812	1.0835	2.7732	2.7920	1.0830	3.4766	1.0839
H9	2.8955	3.8386	2.3899	2.6417	1.0778	2.1668	2.9198	3.5983		1.7508	3.0405	2.4916	4.4920	3.9574	2.4642	3.2653	3.0649	4.1178
H10	2.8955	3.8386	2.3899	2.6417	1.0778	2.1668	3.5983	2.9198	1.7508		2.4916	3.0405	3.9574	4.4920	3.2653	2.4642	4.1178	3.0649
H11	2.1482	2.3861	2.8693	3.9866	2.1347	1.0848	3.4812	2.7816	3.0405	2.4916		1.7345	3.7279	4.2862	3.8970	3.2618	3.7401	2.5487
H12	2.1482	2.3861	2.8693	3.9866	2.1347	1.0848	2.7816	3.4812	2.4916	3.0405	1.7345		4.2862	3.7279	3.2618	3.8970	2.5487	3.7401
H13	2.1649	2.4235	5.9013	6.5269	4.2168	3.4993	2.7732	1.0835	4.4920	3.9574	3.7279	4.2862		2.5797	3.1304	1.7426	3.7688	1.7494
H14	2.1649	2.4235	5.9013	6.5269	4.2168	3.4993	1.0835	2.7732	3.9574	4.4920	4.2862	3.7279	2.5797		1.7426	3.1304	1.7494	3.7688
H15	2.1800	3.0360	4.7055	5.0853	2.9971	2.9165	1.0830	2.7920	2.4642	3.2653	3.8970	3.2618	3.1304	1.7426		2.6215	1.7516	3.7937
H16	2.1800	3.0360	4.7055	5.0853	2.9971	2.9165	2.7920	1.0830	3.2653	2.4642	3.2618	3.8970	1.7426	3.1304	2.6215		3.7937	1.7516
H17	2.1749	2.4841	4.8421	5.5507	3.4541	2.7724	1.0839	3.4766	3.0649	4.1178	3.7401	2.5487	3.7688	1.7494	1.7516	3.7937		4.3196
H18	2.1749	2.4841	4.8421	5.5507	3.4541	2.7724	3.4766	1.0839	4.1178	3.0649	2.5487	3.7401	1.7494	3.7688	3.7937	1.7516	4.3196

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	116.757	C1	C6	H11	108.431
C1	C6	H12	108.431	C1	C7	H14	110.677
C1	C7	H15	111.926	C1	C7	H17	111.452
C1	C8	H13	110.677	C1	C8	H16	111.926
C1	C8	H18	111.452	H2	C1	C6	105.015
H2	C1	C7	106.554	H2	C1	C8	106.554
S3	C5	C6	109.365	S3	C5	H9	108.123
S3	C5	H10	108.123	H4	S3	C5	99.063
C5	C6	H11	108.289	C5	C6	H12	108.289
C6	C1	C7	113.388	C6	C1	C8	113.388
C6	C5	H9	111.247	C6	C5	H10	111.247
C7	C1	C8	111.255	H9	C5	H10	108.633
H11	C6	H12	106.149	H13	C8	H16	107.087
H13	C8	H18	107.625	H14	C7	H15	107.087
H14	C7	H17	107.625	H15	C7	H17	107.862
H16	C8	H18	107.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.111
2	H	0.013
3	S	-0.149
4	H	0.056
5	C	-0.098
6	C	-0.098
7	C	-0.225
8	C	-0.225
9	H	0.067
10	H	0.067
11	H	0.066
12	H	0.066
13	H	0.063
14	H	0.063
15	H	0.047
16	H	0.047
17	H	0.064
18	H	0.064

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

	x	y	z	Total
	0.764	-1.664	0.000	1.831
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.122	3.739	0.000
y	3.739	-51.427	0.000
z	0.000	0.000	-49.544

Traceless
	x	y	z
x	4.364	3.739	0.000
y	3.739	-3.594	0.000
z	0.000	0.000	-0.769

Polar
3z²-r²	-1.539
x²-y²	5.306
xy	3.739
xz	0.000
yz	0.000

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

	x	y	z
x	12.633	-1.663	0.000
y	-1.663	11.155	0.000
z	0.000	0.000	10.117

<r²> (average value of r²) Å²

<r²>	310.486
(<r²>)^1/2	17.621

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: HF/Def2TZVPP

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, 3-methyl-)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)