CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-595.876757
Energy at 298.15K	-595.889557
Nuclear repulsion energy	306.148409

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3022	37.71
2	A	3142	3020	10.33
3	A	3135	3013	23.26
4	A	3132	3010	45.87
5	A	3127	3006	14.56
6	A	3079	2959	19.40
7	A	3063	2944	26.03
8	A	3053	2934	20.57
9	A	3046	2928	32.43
10	A	3036	2918	26.80
11	A	3027	2910	2.94
12	A	2713	2608	7.54
13	A	1478	1421	7.85
14	A	1468	1411	6.32
15	A	1468	1411	2.13
16	A	1463	1406	7.16
17	A	1452	1396	1.99
18	A	1444	1388	4.43
19	A	1398	1344	3.31
20	A	1391	1337	8.85
21	A	1371	1318	1.59
22	A	1361	1308	0.77
23	A	1308	1257	1.96
24	A	1285	1235	7.88
25	A	1257	1208	4.74
26	A	1210	1163	9.57
27	A	1180	1134	0.57
28	A	1147	1103	2.77
29	A	1090	1048	1.05
30	A	1052	1011	0.69
31	A	1026	986	2.07
32	A	969	931	4.82
33	A	947	910	1.24
34	A	891	857	3.12
35	A	862	829	1.25
36	A	798	767	1.54
37	A	789	758	6.91
38	A	726	698	1.05
39	A	449	432	0.10
40	A	394	378	0.07
41	A	373	359	0.83
42	A	260	250	0.30
43	A	248	239	0.03
44	A	207	199	0.59
45	A	202	194	1.96
46	A	165	159	13.76
47	A	95	91	0.82
48	A	64	61	5.21

Unscaled Zero Point Vibrational Energy (zpe) 34991.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33634.1 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 B1B95/cc-pVDZ

A	B	C
0.14979	0.05043	0.04041

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.894	0.004
H2	-1.028	2.075	-0.314
H3	0.075	2.145	1.074
H4	0.657	2.589	-0.545
S5	-2.202	-0.406	-0.169
H6	-2.689	-1.483	0.486
C7	-0.490	-0.536	0.477
H8	-0.494	-0.330	1.558
H9	-0.147	-1.566	0.320
C10	0.432	0.449	-0.237
H11	0.365	0.241	-1.320
C12	2.501	-1.094	-0.206
H13	3.566	-1.133	0.059
H14	2.013	-1.943	0.294
H15	2.423	-1.260	-1.292
C16	1.889	0.241	0.190
H17	2.486	1.054	-0.254
H18	1.964	0.380	1.282

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0984	1.1014	1.0991	3.1935	4.3485	2.5244	2.7583	3.4769	1.5244	2.1471	3.8970	4.6721	4.3391	4.1786	2.5111	2.6298	2.7848
H2	1.0984		1.7744	1.7772	2.7480	4.0075	2.7800	3.0937	3.7985	2.1862	2.5124	4.7439	5.6158	5.0757	4.8977	3.4823	3.6600	3.7916
H3	1.1014	1.7744		1.7774	3.6383	4.5991	2.8044	2.5850	3.7933	2.1734	3.0726	4.2451	4.8961	4.5918	4.7657	2.7751	2.9620	2.5946
H4	1.0991	1.7772	1.7774		4.1578	5.3713	3.4825	3.7774	4.3196	2.1737	2.4899	4.1331	4.7629	4.8050	4.3008	2.7519	2.4060	3.1515
S5	3.1935	2.7480	3.6383	4.1578		1.3523	1.8338	2.4304	2.4095	2.7705	2.8862	4.7528	5.8183	4.5107	4.8352	4.1576	4.9108	4.4812
H6	4.3485	4.0075	4.5991	5.3713	1.3523		2.3943	2.7017	2.5488	3.7422	3.9451	5.2504	6.2800	4.7290	5.4172	4.9016	5.8113	5.0753
C7	2.5244	2.7800	2.8044	3.4825	1.8338	2.3943		1.1009	1.0968	1.5270	2.1359	3.1186	4.1218	2.8782	3.4843	2.5198	3.4527	2.7410
H8	2.7583	3.0937	2.5850	3.7774	2.4304	2.7017	1.1009		1.7836	2.1651	3.0569	3.5588	4.4021	3.2386	4.1826	2.8066	3.7522	2.5731
H9	3.4769	3.7985	3.7933	4.3196	2.4095	2.5488	1.0968	1.7836		2.1694	2.4929	2.7405	3.7477	2.1935	3.0488	2.7255	3.7583	3.0280
C10	1.5244	2.1862	2.1734	2.1737	2.7705	3.7422	1.5270	2.1651	2.1694		1.1045	2.5811	3.5233	2.9166	2.8281	1.5325	2.1409	2.1589
H11	2.1471	2.5124	3.0726	2.4899	2.8862	3.9451	2.1359	3.0569	2.4929	1.1045		2.7542	3.7469	3.1770	2.5480	2.1456	2.5091	3.0577
C12	3.8970	4.7439	4.2451	4.1331	4.7528	5.2504	3.1186	3.5588	2.7405	2.5811	2.7542		1.0988	1.0992	1.1005	1.5213	2.1485	2.1626
H13	4.6721	5.6158	4.8961	4.7629	5.8183	6.2800	4.1218	4.4021	3.7477	3.5233	3.7469	1.0988		1.7672	1.7739	2.1722	2.4590	2.5204
H14	4.3391	5.0757	4.5918	4.8050	4.5107	4.7290	2.8782	3.2386	2.1935	2.9166	3.1770	1.0992	1.7672		1.7739	2.1904	3.0830	2.5250
H15	4.1786	4.8977	4.7657	4.3008	4.8352	5.4172	3.4843	4.1826	3.0488	2.8281	2.5480	1.1005	1.7739	1.7739		2.1759	2.5367	3.0864
C16	2.5111	3.4823	2.7751	2.7519	4.1576	4.9016	2.5198	2.8066	2.7255	1.5325	2.1456	1.5213	2.1722	2.1904	2.1759		1.1017	1.1038
H17	2.6298	3.6600	2.9620	2.4060	4.9108	5.8113	3.4527	3.7522	3.7583	2.1409	2.5091	2.1485	2.4590	3.0830	2.5367	1.1017		1.7575
H18	2.7848	3.7916	2.5946	3.1515	4.4812	5.0753	2.7410	2.5731	3.0280	2.1589	3.0577	2.1626	2.5204	2.5250	3.0864	1.1038	1.7575

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	111.641	C1	C10	H11	108.460
C1	C10	C16	110.460	H2	C1	H3	107.532
H2	C1	H4	107.941	H2	C1	C10	111.901
H3	C1	H4	107.747	H3	C1	C10	110.695
H4	C1	C10	110.855	S5	C7	H8	109.261
S5	C7	H9	107.952	S5	C7	C10	110.711
H6	S5	C7	96.263	C7	C10	H11	107.429
C7	C10	C16	110.891	H8	C7	H9	108.501
H8	C7	C10	109.888	H9	C7	C10	110.472
C10	C16	C12	115.388	C10	C16	H17	107.606
C10	C16	H18	108.864	H11	C10	C16	107.804
C12	C16	H17	108.935	C12	C16	H18	109.918
H13	C12	H14	107.026	H13	C12	H15	107.522
H13	C12	C16	110.971	H14	C12	H15	107.494
H14	C12	C16	112.415	H15	C12	C16	111.170
H17	C16	H18	105.666

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.011
2	H	0.041
3	H	0.027
4	H	0.028
5	S	-0.111
6	H	0.082
7	C	-0.097
8	H	0.055
9	H	0.061
10	C	-0.172
11	H	0.018
12	C	-0.037
13	H	0.030
14	H	0.032
15	H	0.033
16	C	-0.039
17	H	0.020
18	H	0.018

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

	x	y	z	Total
	1.273	-0.605	0.762	1.602
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.862	2.190	-1.631
y	2.190	-45.978	-1.681
z	-1.631	-1.681	-47.554

Traceless
	x	y	z
x	-2.096	2.190	-1.631
y	2.190	2.230	-1.681
z	-1.631	-1.681	-0.134

Polar
3z²-r²	-0.268
x²-y²	-2.884
xy	2.190
xz	-1.631
yz	-1.681

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

	x	y	z
x	12.921	0.362	0.164
y	0.362	10.594	-0.361
z	0.164	-0.361	8.989

<r²> (average value of r²) Å²

<r²>	285.635
(<r²>)^1/2	16.901

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

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

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