CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-595.930341
Energy at 298.15K	-595.943089
HF Energy	-595.930341
Nuclear repulsion energy	300.876285

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	2998	77.23
2	A'	3037	2997	67.06
3	A'	3005	2966	24.16
4	A'	2971	2932	5.36
5	A'	2964	2925	40.83
6	A'	2942	2904	13.90
7	A'	2634	2600	6.30
8	A'	1483	1464	8.76
9	A'	1480	1461	9.83
10	A'	1465	1446	0.43
11	A'	1455	1436	6.49
12	A'	1393	1375	6.28
13	A'	1358	1341	0.70
14	A'	1306	1289	19.90
15	A'	1241	1224	8.24
16	A'	1176	1160	2.80
17	A'	1118	1103	2.63
18	A'	994	982	0.26
19	A'	959	947	0.87
20	A'	848	837	0.21
21	A'	761	751	0.34
22	A'	733	724	6.94
23	A'	513	506	0.59
24	A'	375	370	0.41
25	A'	246	243	1.04
26	A'	237	233	0.01
27	A'	180	177	1.41
28	A"	3059	3020	14.16
29	A"	3036	2996	19.33
30	A"	3030	2991	9.79
31	A"	2998	2959	16.07
32	A"	2965	2927	41.15
33	A"	1469	1450	0.68
34	A"	1458	1439	0.74
35	A"	1372	1354	6.65
36	A"	1341	1324	2.93
37	A"	1291	1274	0.01
38	A"	1190	1175	3.41
39	A"	1074	1060	0.04
40	A"	955	942	0.34
41	A"	938	926	0.51
42	A"	908	896	0.06
43	A"	754	744	2.29
44	A"	363	358	0.03
45	A"	222	219	1.14
46	A"	202	199	10.82
47	A"	95	93	0.46
48	A"	49	49	3.78

Unscaled Zero Point Vibrational Energy (zpe) 34339.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 33893.5 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 B97D3/6-311+G(3df,2p)

A	B	C
0.19717	0.03982	0.03716

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.616	-0.450	0.000
H2	2.550	0.130	0.000
S3	-2.147	1.385	0.000
H4	-3.258	0.626	0.000
C5	-0.932	0.005	0.000
C6	0.479	0.595	0.000
C7	1.616	-1.318	1.266
C8	1.616	-1.318	-1.266
H9	-1.100	-0.608	0.888
H10	-1.100	-0.608	-0.888
H11	0.592	1.241	-0.880
H12	0.592	1.241	0.880
H13	2.508	-1.952	-1.301
H14	2.508	-1.952	1.301
H15	0.744	-1.981	1.298
H16	0.744	-1.981	-1.298
H17	1.604	-0.702	2.172
H18	1.604	-0.702	-2.172

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0995	4.1865	4.9916	2.5884	1.5441	1.5344	1.5344	2.8620	2.8620	2.1639	2.1639	2.1779	2.1779	2.1879	2.1879	2.1865	2.1865
H2	1.0995		4.8616	5.8294	3.4843	2.1223	2.1378	2.1378	3.8284	3.8284	2.4169	2.4169	2.4552	2.4552	3.0660	3.0660	2.5109	2.5109
S3	4.1865	4.8616		1.3459	1.8385	2.7424	4.8026	4.8026	2.4202	2.4202	2.8805	2.8805	5.8734	5.8734	4.6229	4.6229	4.8103	4.8103
H4	4.9916	5.8294	1.3459		2.4077	3.7376	5.3979	5.3979	2.6400	2.6400	3.9974	3.9974	6.4490	6.4490	4.9497	4.9497	5.4881	5.4881
C5	2.5884	3.4843	1.8385	2.4077		1.5296	3.1375	3.1375	1.0923	1.0923	2.1508	2.1508	4.1662	4.1662	2.9048	2.9048	3.4128	3.4128
C6	1.5441	2.1223	2.7424	3.7376	1.5296		2.5596	2.5596	2.1749	2.1749	1.0976	1.0976	3.5063	3.5063	2.8962	2.8962	2.7683	2.7683
C7	1.5344	2.1378	4.8026	5.3979	3.1375	2.5596		2.5312	2.8324	3.5383	3.4927	2.7828	2.7900	1.0953	1.0957	2.7874	1.0956	3.4922
C8	1.5344	2.1378	4.8026	5.3979	3.1375	2.5596	2.5312		3.5383	2.8324	2.7828	3.4927	1.0953	2.7900	2.7874	1.0957	3.4922	1.0956
H9	2.8620	3.8284	2.4202	2.6400	1.0923	2.1749	2.8324	3.5383		1.7766	3.0676	2.5067	4.4292	3.8725	2.3353	3.1724	2.9945	4.0846
H10	2.8620	3.8284	2.4202	2.6400	1.0923	2.1749	3.5383	2.8324	1.7766		2.5067	3.0676	3.8725	4.4292	3.1724	2.3353	4.0846	2.9945
H11	2.1639	2.4169	2.8805	3.9974	2.1508	1.0976	3.4927	2.7828	3.0676	2.5067		1.7599	3.7474	4.3153	3.8918	3.2525	3.7567	2.5432
H12	2.1639	2.4169	2.8805	3.9974	2.1508	1.0976	2.7828	3.4927	2.5067	3.0676	1.7599		4.3153	3.7474	3.2525	3.8918	2.5432	3.7567
H13	2.1779	2.4552	5.8734	6.4490	4.1662	3.5063	2.7900	1.0953	4.4292	3.8725	3.7474	4.3153		2.6014	3.1406	1.7642	3.7998	1.7718
H14	2.1779	2.4552	5.8734	6.4490	4.1662	3.5063	1.0953	2.7900	3.8725	4.4292	4.3153	3.7474	2.6014		1.7642	3.1406	1.7718	3.7998
H15	2.1879	3.0660	4.6229	4.9497	2.9048	2.8962	1.0957	2.7874	2.3353	3.1724	3.8918	3.2525	3.1406	1.7642		2.5952	1.7715	3.7962
H16	2.1879	3.0660	4.6229	4.9497	2.9048	2.8962	2.7874	1.0957	3.1724	2.3353	3.2525	3.8918	1.7642	3.1406	2.5952		3.7962	1.7715
H17	2.1865	2.5109	4.8103	5.4881	3.4128	2.7683	1.0956	3.4922	2.9945	4.0846	3.7567	2.5432	3.7998	1.7718	1.7715	3.7962		4.3437
H18	2.1865	2.5109	4.8103	5.4881	3.4128	2.7683	3.4922	1.0956	4.0846	2.9945	2.5432	3.7567	1.7718	3.7998	3.7962	1.7715	4.3437

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	115.263	C1	C6	H11	108.789
C1	C6	H12	108.789	C1	C7	H14	110.784
C1	C7	H15	111.502	C1	C7	H17	111.466
C1	C8	H13	110.784	C1	C8	H16	111.502
C1	C8	H18	111.466	H2	C1	C6	105.414
H2	C1	C7	107.077	H2	C1	C8	107.077
S3	C5	C6	108.849	S3	C5	H9	108.620
S3	C5	H10	108.620	H4	S3	C5	97.469
C5	C6	H11	108.623	C5	C6	H12	108.623
C6	C1	C7	112.760	C6	C1	C8	112.760
C6	C5	H9	110.991	C6	C5	H10	110.991
C7	C1	C8	111.247	H9	C5	H10	108.708
H11	C6	H12	106.396	H13	C8	H16	107.182
H13	C8	H18	107.851	H14	C7	H15	107.182
H14	C7	H17	107.851	H15	C7	H17	107.868
H16	C8	H18	107.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.033
2	H	0.082
3	S	-0.411
4	H	0.150
5	C	-0.204
6	C	-0.151
7	C	-0.397
8	C	-0.397
9	H	0.144
10	H	0.144
11	H	0.138
12	H	0.138
13	H	0.116
14	H	0.116
15	H	0.134
16	H	0.134
17	H	0.117
18	H	0.117

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

	x	y	z	Total
	0.886	-1.532	0.000	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.642	3.646	0.000
y	3.646	-50.851	0.000
z	0.000	0.000	-49.618

Traceless
	x	y	z
x	3.593	3.646	0.000
y	3.646	-2.721	0.000
z	0.000	0.000	-0.872

Polar
3z²-r²	-1.744
x²-y²	4.209
xy	3.646
xz	0.000
yz	0.000

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

	x	y	z
x	14.455	-1.983	0.000
y	-1.983	12.594	0.000
z	0.000	0.000	12.116

<r²> (average value of r²) Å²

<r²>	311.120
(<r²>)^1/2	17.639

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

using model chemistry: B97D3/6-311+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, 3-methyl-)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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