CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-595.935464
Energy at 298.15K	-595.948282
Nuclear repulsion energy	306.386754

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 mPW1PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3006	20.58
2	A	3147	3005	20.26
3	A	3141	2998	29.90
4	A	3138	2996	42.88
5	A	3132	2990	14.80
6	A	3086	2946	17.40
7	A	3076	2937	20.00
8	A	3060	2921	23.92
9	A	3055	2917	28.46
10	A	3045	2907	17.39
11	A	3037	2900	3.44
12	A	2735	2611	4.81
13	A	1510	1441	7.57
14	A	1502	1434	7.59
15	A	1501	1433	2.61
16	A	1498	1430	4.31
17	A	1485	1418	2.01
18	A	1476	1409	5.58
19	A	1415	1351	4.33
20	A	1415	1351	8.18
21	A	1391	1328	2.81
22	A	1379	1316	1.12
23	A	1329	1268	1.46
24	A	1307	1248	8.50
25	A	1271	1213	8.07
26	A	1231	1175	7.38
27	A	1189	1135	0.58
28	A	1155	1103	3.18
29	A	1092	1043	0.77
30	A	1056	1008	0.59
31	A	1034	987	2.30
32	A	981	936	5.48
33	A	952	909	0.82
34	A	903	862	3.25
35	A	873	833	1.09
36	A	804	768	0.76
37	A	795	759	7.65
38	A	731	698	1.07
39	A	455	434	0.13
40	A	398	380	0.06
41	A	377	360	0.83
42	A	252	240	0.09
43	A	242	231	0.38
44	A	204	195	0.56
45	A	199	190	1.60
46	A	170	163	15.23
47	A	97	92	0.39
48	A	65	62	5.87

Unscaled Zero Point Vibrational Energy (zpe) 35266.7 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 33669.1 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 mPW1PW91/6-31G(2df,p)

A	B	C
0.14925	0.05051	0.04040

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.900	0.002
H2	-1.010	2.092	-0.329
H3	0.068	2.147	1.068
H4	0.673	2.586	-0.534
S5	-2.200	-0.407	-0.168
H6	-2.686	-1.487	0.462
C7	-0.496	-0.533	0.478
H8	-0.502	-0.324	1.552
H9	-0.156	-1.557	0.324
C10	0.431	0.451	-0.239
H11	0.364	0.244	-1.315
C12	2.498	-1.101	-0.206
H13	3.560	-1.134	0.049
H14	2.020	-1.943	0.299
H15	2.412	-1.268	-1.284
C16	1.889	0.239	0.192
H17	2.486	1.044	-0.251
H18	1.965	0.374	1.278

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0924	1.0952	1.0933	3.2012	4.3550	2.5300	2.7589	3.4760	1.5273	2.1449	3.9018	4.6683	4.3455	4.1772	2.5126	2.6289	2.7865
H2	1.0924		1.7651	1.7665	2.7728	4.0306	2.7938	3.1039	3.8045	2.1861	2.5054	4.7455	5.6075	5.0852	4.8908	3.4799	3.6505	3.7927
H3	1.0952	1.7651		1.7680	3.6321	4.5996	2.8009	2.5815	3.7846	2.1717	3.0640	4.2520	4.8993	4.5969	4.7638	2.7794	2.9669	2.6049
H4	1.0933	1.7665	1.7680		4.1655	5.3731	3.4811	3.7686	4.3120	2.1695	2.4884	4.1269	4.7453	4.7982	4.2946	2.7411	2.3963	3.1376
S5	3.2012	2.7728	3.6321	4.1655		1.3413	1.8269	2.4182	2.3964	2.7681	2.8837	4.7498	5.8105	4.5149	4.8234	4.1552	4.9063	4.4774
H6	4.3550	4.0306	4.5996	5.3731	1.3413		2.3892	2.7038	2.5345	3.7363	3.9317	5.2417	6.2701	4.7305	5.3937	4.8970	5.8021	5.0754
C7	2.5300	2.7938	2.8009	3.4811	1.8269	2.3892		1.0940	1.0903	1.5294	2.1351	3.1236	4.1230	2.8896	3.4792	2.5226	3.4508	2.7416
H8	2.7589	3.1039	2.5815	3.7686	2.4182	2.7038	1.0940		1.7741	2.1626	3.0486	3.5635	4.4066	3.2482	4.1749	2.8077	3.7483	2.5782
H9	3.4760	3.8045	3.7846	4.3120	2.3964	2.5345	1.0903	1.7741		2.1663	2.4907	2.7455	3.7508	2.2100	3.0445	2.7250	3.7522	3.0229
C10	1.5273	2.1861	2.1717	2.1695	2.7681	3.7363	1.5294	2.1626	2.1663		1.0982	2.5852	3.5200	2.9231	2.8240	1.5349	2.1391	2.1587
H11	2.1449	2.5054	3.0640	2.4884	2.8837	3.9317	2.1351	3.0486	2.4907	1.0982		2.7558	3.7391	3.1830	2.5464	2.1438	2.5051	3.0505
C12	3.9018	4.7455	4.2520	4.1269	4.7498	5.2417	3.1236	3.5635	2.7455	2.5852	2.7558		1.0929	1.0930	1.0943	1.5246	2.1454	2.1596
H13	4.6683	5.6075	4.8993	4.7453	5.8105	6.2701	4.1230	4.4066	3.7508	3.5200	3.7391	1.0929		1.7581	1.7650	2.1680	2.4477	2.5162
H14	4.3455	5.0852	4.5969	4.7982	4.5149	4.7305	2.8896	3.2482	2.2100	2.9231	3.1830	1.0930	1.7581		1.7654	2.1887	3.0733	2.5164
H15	4.1772	4.8908	4.7638	4.2946	4.8234	5.3937	3.4792	4.1749	3.0445	2.8240	2.5464	1.0943	1.7650	1.7654		2.1735	2.5339	3.0764
C16	2.5126	3.4799	2.7794	2.7411	4.1552	4.8970	2.5226	2.8077	2.7250	1.5349	2.1438	1.5246	2.1680	2.1887	2.1735		1.0959	1.0976
H17	2.6289	3.6505	2.9669	2.3963	4.9063	5.8021	3.4508	3.7483	3.7522	2.1391	2.5051	2.1454	2.4477	3.0733	2.5339	1.0959		1.7490
H18	2.7865	3.7927	2.6049	3.1376	4.4774	5.0754	2.7416	2.5782	3.0229	2.1587	3.0505	2.1596	2.5162	2.5164	3.0764	1.0976	1.7490

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	111.730	C1	C10	H11	108.456
C1	C10	C16	110.274	H2	C1	H3	107.579
H2	C1	H4	107.842	H2	C1	C10	112.058
H3	C1	H4	107.778	H3	C1	C10	110.737
H4	C1	C10	110.676	S5	C7	H8	109.180
S5	C7	H9	107.776	S5	C7	C10	110.816
H6	S5	C7	96.699	C7	C10	H11	107.558
C7	C10	C16	110.817	H8	C7	H9	108.626
H8	C7	C10	109.936	H9	C7	C10	110.447
C10	C16	C12	115.335	C10	C16	H17	107.631
C10	C16	H18	109.042	H11	C10	C16	107.860
C12	C16	H17	108.807	C12	C16	H18	109.819
H13	C12	H14	107.082	H13	C12	H15	107.606
H13	C12	C16	110.762	H14	C12	H15	107.629
H14	C12	C16	112.421	H15	C12	C16	111.116
H17	C16	H18	105.757

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	H	0.166
3	H	0.141
4	H	0.141
5	S	-0.283
6	H	0.171
7	C	-0.262
8	H	0.153
9	H	0.158
10	C	-0.036
11	H	0.125
12	C	-0.462
13	H	0.145
14	H	0.142
15	H	0.145
16	C	-0.233
17	H	0.130
18	H	0.125

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

	x	y	z	Total
	1.482	-0.578	0.816	1.788
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.127	2.215	-1.656
y	2.215	-45.533	-1.756
z	-1.656	-1.756	-47.126

Traceless
	x	y	z
x	-2.797	2.215	-1.656
y	2.215	2.594	-1.756
z	-1.656	-1.756	0.203

Polar
3z²-r²	0.407
x²-y²	-3.594
xy	2.215
xz	-1.656
yz	-1.756

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

	x	y	z
x	12.803	0.263	0.126
y	0.263	10.467	-0.113
z	0.126	-0.113	9.104

<r²> (average value of r²) Å²

<r²>	285.421
(<r²>)^1/2	16.894

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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: mPW1PW91/6-31G(2df,p)

States and conformations

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