CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-592.961791
Energy at 298.15K
HF Energy	-592.961791
Nuclear repulsion energy	301.260878

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2987	57.51
2	A'	3145	2981	39.34
3	A'	3128	2965	16.76
4	A'	3092	2930	16.28
5	A'	3078	2917	2.82
6	A'	3072	2912	11.24
7	A'	2713	2571	16.52
8	A'	1579	1497	13.18
9	A'	1578	1495	19.49
10	A'	1551	1470	2.47
11	A'	1541	1460	9.10
12	A'	1479	1401	15.07
13	A'	1438	1363	0.12
14	A'	1381	1309	17.96
15	A'	1321	1252	8.62
16	A'	1242	1177	6.02
17	A'	1182	1120	3.59
18	A'	1038	984	1.65
19	A'	1006	954	2.43
20	A'	882	836	0.27
21	A'	788	747	1.76
22	A'	771	731	7.26
23	A'	538	510	1.84
24	A'	397	376	0.31
25	A'	265	251	1.78
26	A'	251	238	0.08
27	A'	193	183	2.00
28	A"	3190	3023	11.23
29	A"	3145	2980	17.81
30	A"	3141	2977	0.99
31	A"	3128	2965	6.31
32	A"	3069	2909	23.61
33	A"	1564	1482	2.54
34	A"	1556	1475	0.99
35	A"	1461	1385	19.92
36	A"	1416	1342	2.86
37	A"	1367	1295	0.01
38	A"	1262	1197	4.04
39	A"	1139	1080	0.02
40	A"	1005	953	1.00
41	A"	997	945	1.15
42	A"	964	914	0.42
43	A"	794	753	4.91
44	A"	381	361	0.01
45	A"	239	227	0.02
46	A"	106	100	0.24
47	A"	67	64	0.05
48	A"	196i	185i	29.29

Unscaled Zero Point Vibrational Energy (zpe) 35795.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 33926.8 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/3-21G*

A	B	C
0.19578	0.04015	0.03752

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.643	-0.383	0.000
H2	2.568	0.210	0.000
S3	-2.196	1.294	0.000
H4	-3.271	0.488	0.000
C5	-0.917	-0.025	0.000
C6	0.475	0.630	0.000
C7	1.643	-1.258	1.265
C8	1.643	-1.258	-1.265
H9	-1.045	-0.645	0.890
H10	-1.045	-0.645	-0.890
H11	0.564	1.274	-0.884
H12	0.564	1.274	0.884
H13	2.541	-1.884	-1.297
H14	2.541	-1.884	1.297
H15	0.773	-1.924	1.280
H16	0.773	-1.924	-1.280
H17	1.621	-0.642	2.171
H18	1.621	-0.642	-2.171

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0987	4.1887	4.9906	2.5844	1.5458	1.5384	1.5384	2.8433	2.8433	2.1658	2.1658	2.1785	2.1785	2.1848	2.1848	2.1864	2.1864
H2	1.0987		4.8851	5.8455	3.4923	2.1347	2.1476	2.1476	3.8177	3.8177	2.4349	2.4349	2.4641	2.4641	3.0689	3.0689	2.5169	2.5169
S3	4.1887	4.8851		1.3439	1.8371	2.7517	4.7800	4.7800	2.4244	2.4244	2.8977	2.8977	5.8502	5.8502	4.5619	4.5619	4.7989	4.7989
H4	4.9906	5.8455	1.3439		2.4097	3.7485	5.3664	5.3664	2.6521	2.6521	4.0133	4.0133	6.4108	6.4108	4.8801	4.8801	5.4705	5.4705
C5	2.5844	3.4923	1.8371	2.4097		1.5375	3.1102	3.1102	1.0924	1.0924	2.1589	2.1589	4.1351	4.1351	2.8466	2.8466	3.3963	3.3963
C6	1.5458	2.1347	2.7517	3.7485	1.5375		2.5552	2.5552	2.1740	2.1740	1.0977	1.0977	3.5036	3.5036	2.8726	2.8726	2.7649	2.7649
C7	1.5384	2.1476	4.7800	5.3664	3.1102	2.5552		2.5299	2.7821	3.4988	3.4922	2.7790	2.7865	1.0956	1.0959	2.7710	1.0959	3.4907
C8	1.5384	2.1476	4.7800	5.3664	3.1102	2.5552	2.5299		3.4988	2.7821	2.7790	3.4922	1.0956	2.7865	2.7710	1.0959	3.4907	1.0959
H9	2.8433	3.8177	2.4244	2.6521	1.0924	2.1740	2.7821	3.4988		1.7794	3.0690	2.5046	4.3793	3.8159	2.2567	3.1062	2.9580	4.0590
H10	2.8433	3.8177	2.4244	2.6521	1.0924	2.1740	3.4988	2.7821	1.7794		2.5046	3.0690	3.8159	4.3793	3.1062	2.2567	4.0590	2.9580
H11	2.1658	2.4349	2.8977	4.0133	2.1589	1.0977	3.4922	2.7790	3.0690	2.5046		1.7680	3.7494	4.3180	3.8677	3.2299	3.7579	2.5388
H12	2.1658	2.4349	2.8977	4.0133	2.1589	1.0977	2.7790	3.4922	2.5046	3.0690	1.7680		4.3180	3.7494	3.2299	3.8677	2.5388	3.7579
H13	2.1785	2.4641	5.8502	6.4108	4.1351	3.5036	2.7865	1.0956	4.3793	3.8159	3.7494	4.3180		2.5947	3.1261	1.7689	3.7972	1.7757
H14	2.1785	2.4641	5.8502	6.4108	4.1351	3.5036	1.0956	2.7865	3.8159	4.3793	4.3180	3.7494	2.5947		1.7689	3.1261	1.7757	3.7972
H15	2.1848	3.0689	4.5619	4.8801	2.8466	2.8726	1.0959	2.7710	2.2567	3.1062	3.8677	3.2299	3.1261	1.7689		2.5604	1.7771	3.7781
H16	2.1848	3.0689	4.5619	4.8801	2.8466	2.8726	2.7710	1.0959	3.1062	2.2567	3.2299	3.8677	1.7689	3.1261	2.5604		3.7781	1.7771
H17	2.1864	2.5169	4.7989	5.4705	3.3963	2.7649	1.0959	3.4907	2.9580	4.0590	3.7579	2.5388	3.7972	1.7757	1.7771	3.7781		4.3417
H18	2.1864	2.5169	4.7989	5.4705	3.3963	2.7649	3.4907	1.0959	4.0590	2.9580	2.5388	3.7579	1.7757	3.7972	3.7781	1.7771	4.3417

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	113.902	C1	C6	H11	108.849
C1	C6	H12	108.849	C1	C7	H14	110.464
C1	C7	H15	110.944	C1	C7	H17	111.075
C1	C8	H13	110.464	C1	C8	H16	110.944
C1	C8	H18	111.075	H2	C1	C6	106.426
H2	C1	C7	107.890	H2	C1	C8	107.890
S3	C5	C6	108.933	S3	C5	H9	109.041
S3	C5	H10	109.041	H4	S3	C5	97.283
C5	C6	H11	108.874	C5	C6	H12	108.874
C6	C1	C7	111.884	C6	C1	C8	111.884
C6	C5	H9	110.365	C6	C5	H10	110.365
C7	C1	C8	110.616	H9	C5	H10	109.068
H11	C6	H12	107.290	H13	C8	H16	107.641
H13	C8	H18	108.249	H14	C7	H15	107.641
H14	C7	H17	108.249	H15	C7	H17	108.350
H16	C8	H18	108.350

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.277
2	H	0.220
3	S	-0.075
4	H	0.129
5	C	-0.582
6	C	-0.404
7	C	-0.586
8	C	-0.586
9	H	0.240
10	H	0.240
11	H	0.223
12	H	0.223
13	H	0.209
14	H	0.209
15	H	0.201
16	H	0.201
17	H	0.207
18	H	0.207

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

	x	y	z	Total
	0.781	-1.752	0.000	1.918
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.404	3.889	0.000
y	3.889	-50.190	0.000
z	0.000	0.000	-48.674

Traceless
	x	y	z
x	4.028	3.889	0.000
y	3.889	-3.151	0.000
z	0.000	0.000	-0.877

Polar
3z²-r²	-1.754
x²-y²	4.786
xy	3.889
xz	0.000
yz	0.000

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

	x	y	z
x	11.210	-1.243	0.000
y	-1.243	9.250	0.000
z	0.000	0.000	8.311

<r²> (average value of r²) Å²

<r²>	308.268
(<r²>)^1/2	17.558

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

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