CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-596.048935
Energy at 298.15K	-596.061791
HF Energy	-596.048935
Nuclear repulsion energy	300.202940

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2984	78.99
2	A'	3090	2983	56.76
3	A'	3070	2964	21.31
4	A'	3029	2925	2.16
5	A'	3024	2920	37.30
6	A'	3005	2901	10.57
7	A'	2653	2561	10.75
8	A'	1516	1463	10.55
9	A'	1512	1460	10.01
10	A'	1500	1448	0.59
11	A'	1490	1439	6.79
12	A'	1430	1381	7.28
13	A'	1398	1349	0.36
14	A'	1345	1299	21.44
15	A'	1271	1227	11.21
16	A'	1204	1163	2.97
17	A'	1145	1106	2.83
18	A'	1017	982	0.49
19	A'	978	944	1.14
20	A'	866	836	0.58
21	A'	774	747	0.95
22	A'	742	716	6.57
23	A'	524	506	0.62
24	A'	381	368	0.57
25	A'	249	241	1.21
26	A'	241	233	0.15
27	A'	181	174	1.66
28	A"	3124	3016	15.58
29	A"	3088	2981	19.45
30	A"	3083	2976	7.24
31	A"	3056	2950	14.68
32	A"	3024	2919	32.72
33	A"	1502	1450	1.08
34	A"	1490	1439	0.64
35	A"	1409	1361	9.62
36	A"	1378	1331	1.95
37	A"	1323	1278	0.01
38	A"	1217	1175	3.95
39	A"	1096	1058	0.06
40	A"	975	941	0.39
41	A"	960	927	0.63
42	A"	930	898	0.04
43	A"	775	748	2.39
44	A"	368	355	0.04
45	A"	228	220	0.25
46	A"	185	179	15.82
47	A"	97	93	0.84
48	A"	57	55	5.81

Unscaled Zero Point Vibrational Energy (zpe) 35044.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 33832.0 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 B3LYP/TZVP

A	B	C
0.19787	0.03941	0.03677

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.627	-0.464	0.000
H2	2.562	0.107	0.000
S3	-2.184	1.395	0.000
H4	-3.289	0.618	0.000
C5	-0.917	0.031	0.000
C6	0.502	0.593	0.000
C7	1.627	-1.331	1.266
C8	1.627	-1.331	-1.266
H9	-1.086	-0.582	0.884
H10	-1.086	-0.582	-0.884
H11	0.626	1.236	-0.877
H12	0.626	1.236	0.877
H13	2.515	-1.965	-1.298
H14	2.515	-1.965	1.298
H15	0.756	-1.989	1.306
H16	0.756	-1.989	-1.306
H17	1.624	-0.716	2.169
H18	1.624	-0.716	-2.169

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0954	4.2396	5.0332	2.5918	1.5437	1.5343	1.5343	2.8560	2.8560	2.1588	2.1588	2.1746	2.1746	2.1887	2.1887	2.1839	2.1839
H2	1.0954		4.9174	5.8731	3.4802	2.1168	2.1315	2.1315	3.8165	3.8165	2.4071	2.4071	2.4456	2.4456	3.0594	3.0594	2.5024	2.5024
S3	4.2396	4.9174		1.3508	1.8612	2.8026	4.8528	4.8528	2.4275	2.4275	2.9474	2.9474	5.9206	5.9206	4.6686	4.6686	4.8641	4.8641
H4	5.0332	5.8731	1.3508		2.4430	3.7908	5.4371	5.4371	2.6594	2.6594	4.0588	4.0588	6.4840	6.4840	4.9860	4.9860	5.5336	5.5336
C5	2.5918	3.4802	1.8612	2.4430		1.5268	3.1509	3.1509	1.0889	1.0889	2.1453	2.1453	4.1774	4.1774	2.9299	2.9299	3.4237	3.4237
C6	1.5437	2.1168	2.8026	3.7908	1.5268		2.5632	2.5632	2.1646	2.1646	1.0943	1.0943	3.5050	3.5050	2.9050	2.9050	2.7711	2.7711
C7	1.5343	2.1315	4.8528	5.4371	3.1509	2.5632		2.5320	2.8402	3.5419	3.4903	2.7818	2.7869	1.0923	1.0925	2.7941	1.0926	3.4899
C8	1.5343	2.1315	4.8528	5.4371	3.1509	2.5632	2.5320		3.5419	2.8402	2.7818	3.4903	1.0923	2.7869	2.7941	1.0925	3.4899	1.0926
H9	2.8560	3.8165	2.4275	2.6594	1.0889	2.1646	2.8402	3.5419		1.7688	3.0557	2.4966	4.4325	3.8800	2.3561	3.1892	3.0024	4.0852
H10	2.8560	3.8165	2.4275	2.6594	1.0889	2.1646	3.5419	2.8402	1.7688		2.4966	3.0557	3.8800	4.4325	3.1892	2.3561	4.0852	3.0024
H11	2.1588	2.4071	2.9474	4.0588	2.1453	1.0943	3.4903	2.7818	3.0557	2.4966		1.7548	3.7408	4.3069	3.8964	3.2556	3.7533	2.5444
H12	2.1588	2.4071	2.9474	4.0588	2.1453	1.0943	2.7818	3.4903	2.4966	3.0557	1.7548		4.3069	3.7408	3.2556	3.8964	2.5444	3.7533
H13	2.1746	2.4456	5.9206	6.4840	4.1774	3.5050	2.7869	1.0923	4.4325	3.8800	3.7408	4.3069		2.5963	3.1427	1.7593	3.7919	1.7647
H14	2.1746	2.4456	5.9206	6.4840	4.1774	3.5050	1.0923	2.7869	3.8800	4.4325	4.3069	3.7408	2.5963		1.7593	3.1427	1.7647	3.7919
H15	2.1887	3.0594	4.6686	4.9860	2.9299	2.9050	1.0925	2.7941	2.3561	3.1892	3.8964	3.2556	3.1427	1.7593		2.6119	1.7664	3.8016
H16	2.1887	3.0594	4.6686	4.9860	2.9299	2.9050	2.7941	1.0925	3.1892	2.3561	3.2556	3.8964	1.7593	3.1427	2.6119		3.8016	1.7664
H17	2.1839	2.5024	4.8641	5.5336	3.4237	2.7711	1.0926	3.4899	3.0024	4.0852	3.7533	2.5444	3.7919	1.7647	1.7664	3.8016		4.3386
H18	2.1839	2.5024	4.8641	5.5336	3.4237	2.7711	3.4899	1.0926	4.0852	3.0024	2.5444	3.7533	1.7647	3.7919	3.8016	1.7664	4.3386

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	115.149	C1	C6	H11	108.637
C1	C6	H12	108.637	C1	C7	H14	110.645
C1	C7	H15	111.757	C1	C7	H17	111.365
C1	C8	H13	110.645	C1	C8	H16	111.757
C1	C8	H18	111.365	H2	C1	C6	105.391
H2	C1	C7	107.112	H2	C1	C8	107.112
S3	C5	C6	111.247	S3	C5	H9	107.859
S3	C5	H10	107.859	H4	S3	C5	97.769
C5	C6	H11	108.743	C5	C6	H12	108.743
C6	C1	C7	112.760	C6	C1	C8	112.760
C6	C5	H9	110.576	C6	C5	H10	110.576
C7	C1	C8	111.206	H9	C5	H10	108.615
H11	C6	H12	106.599	H13	C8	H16	107.271
H13	C8	H18	107.741	H14	C7	H15	107.271
H14	C7	H17	107.741	H15	C7	H17	107.871
H16	C8	H18	107.871

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	H	0.135
3	S	-0.112
4	H	0.074
5	C	-0.309
6	C	-0.227
7	C	-0.393
8	C	-0.393
9	H	0.148
10	H	0.148
11	H	0.130
12	H	0.130
13	H	0.123
14	H	0.123
15	H	0.114
16	H	0.114
17	H	0.122
18	H	0.122

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

	x	y	z	Total
	0.696	-1.623	0.000	1.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.038	3.585	0.000
y	3.585	-51.420	0.000
z	0.000	0.000	-49.753

Traceless
	x	y	z
x	4.549	3.585	0.000
y	3.585	-3.525	0.000
z	0.000	0.000	-1.024

Polar
3z²-r²	-2.049
x²-y²	5.382
xy	3.585
xz	0.000
yz	0.000

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

	x	y	z
x	13.231	-1.796	0.000
y	-1.796	11.545	0.000
z	0.000	0.000	10.258

<r²> (average value of r²) Å²

<r²>	313.572
(<r²>)^1/2	17.708

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

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