CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-590.914071
Energy at 298.15K	-590.927351
Nuclear repulsion energy	305.439615

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	2981	14.93
2	A	3270	2952	27.82
3	A	3268	2950	80.24
4	A	3255	2938	41.23
5	A	3252	2936	19.54
6	A	3238	2923	15.08
7	A	3227	2913	4.73
8	A	3213	2900	9.60
9	A	3200	2888	7.45
10	A	3197	2885	47.35
11	A	3192	2881	2.62
12	A	2889	2607	18.99
13	A	1680	1517	12.34
14	A	1675	1512	12.03
15	A	1672	1510	4.22
16	A	1671	1508	0.81
17	A	1656	1495	4.70
18	A	1647	1486	8.78
19	A	1581	1427	7.57
20	A	1577	1424	10.46
21	A	1521	1373	2.87
22	A	1506	1359	1.49
23	A	1474	1330	0.77
24	A	1455	1314	14.78
25	A	1419	1281	4.38
26	A	1364	1231	4.99
27	A	1289	1163	0.87
28	A	1251	1130	3.75
29	A	1196	1080	3.11
30	A	1124	1014	5.74
31	A	1099	992	6.54
32	A	1075	970	3.29
33	A	1013	914	0.30
34	A	972	878	3.11
35	A	940	849	0.82
36	A	881	795	2.88
37	A	827	747	7.01
38	A	768	693	2.44
39	A	494	446	0.18
40	A	426	384	0.10
41	A	415	374	0.72
42	A	283	256	0.18
43	A	256	231	0.97
44	A	236	213	0.13
45	A	218	197	1.66
46	A	177	160	18.82
47	A	103	93	0.38
48	A	64	58	9.05

Unscaled Zero Point Vibrational Energy (zpe) 37752.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34075.5 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 HF/3-21G*

A	B	C
0.14683	0.05009	0.04009

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.036	1.919	-0.009
H2	-0.978	2.113	-0.333
H3	0.107	2.156	1.047
H4	0.698	2.584	-0.553
S5	-2.210	-0.415	-0.176
H6	-2.725	-1.428	0.510
C7	-0.510	-0.509	0.502
H8	-0.524	-0.247	1.551
H9	-0.166	-1.527	0.399
C10	0.439	0.450	-0.250
H11	0.377	0.234	-1.311
C12	2.497	-1.125	-0.220
H13	3.543	-1.182	0.063
H14	1.985	-1.959	0.243
H15	2.434	-1.241	-1.297
C16	1.898	0.228	0.213
H17	2.507	1.024	-0.204
H18	1.944	0.325	1.293

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0828	1.0855	1.0844	3.2435	4.3694	2.5401	2.7276	3.4753	1.5416	2.1561	3.9196	4.6811	4.3474	4.1697	2.5242	2.6350	2.8064
H2	1.0828		1.7567	1.7553	2.8163	4.0369	2.7911	3.0538	3.8003	2.1866	2.5148	4.7516	5.6084	5.0693	4.8806	3.4818	3.6541	3.7925
H3	1.0855	1.7567		1.7589	3.6711	4.5992	2.7892	2.5351	3.7493	2.1686	3.0546	4.2526	4.8902	4.5946	4.7379	2.7605	2.9341	2.6052
H4	1.0844	1.7553	1.7589		4.1943	5.3795	3.4837	3.7331	4.3069	2.1709	2.4899	4.1355	4.7594	4.7885	4.2653	2.7523	2.4142	3.1722
S5	3.2435	2.8163	3.6711	4.1943		1.3272	1.8332	2.4198	2.3969	2.7876	2.8987	4.7612	5.8089	4.4904	4.8483	4.1760	4.9319	4.4685
H6	4.3694	4.0369	4.5992	5.3795	1.3272		2.3981	2.7057	2.5627	3.7564	3.9620	5.2816	6.2881	4.7473	5.4690	4.9189	5.8216	5.0484
C7	2.5401	2.7911	2.7892	3.4837	1.8332	2.3981		1.0820	1.0790	1.5438	2.1506	3.1533	4.1312	2.8975	3.5263	2.5340	3.4565	2.7100
H8	2.7276	3.0538	2.5351	3.7331	2.4198	2.7057	1.0820		1.7589	2.1580	3.0396	3.6112	4.4307	3.3081	4.2252	2.8078	3.7264	2.5471
H9	3.4753	3.8003	3.7493	4.3069	2.3969	2.5627	1.0790	1.7589		2.1666	2.5141	2.7642	3.7402	2.2002	3.1176	2.7153	3.7436	2.9468
C10	1.5416	2.1866	2.1686	2.1709	2.7876	3.7564	1.5438	2.1580	2.1666		1.0853	2.5921	3.5207	2.9049	2.8170	1.5462	2.1468	2.1593
H11	2.1561	2.5148	3.0546	2.4899	2.8987	3.9620	2.1506	3.0396	2.5141	1.0853		2.7449	3.7307	3.1325	2.5312	2.1529	2.5273	3.0414
C12	3.9196	4.7516	4.2526	4.1355	4.7612	5.2816	3.1533	3.6112	2.7642	2.5921	2.7449		1.0845	1.0831	1.0848	1.5417	2.1484	2.1679
H13	4.6811	5.6084	4.8902	4.7594	5.8089	6.2881	4.1312	4.4307	3.7402	3.5207	3.7307	1.0845		1.7500	1.7558	2.1717	2.4512	2.5180
H14	4.3474	5.0693	4.5946	4.7885	4.4904	4.7473	2.8975	3.3081	2.2002	2.9049	3.1325	1.0831	1.7500		1.7572	2.1891	3.0610	2.5150
H15	4.1697	4.8806	4.7379	4.2653	4.8483	5.4690	3.5263	4.2252	3.1176	2.8170	2.5312	1.0848	1.7558	1.7572		2.1731	2.5151	3.0662
C16	2.5242	3.4818	2.7605	2.7523	4.1760	4.9189	2.5340	2.8078	2.7153	1.5462	2.1529	1.5417	2.1717	2.1891	2.1731		1.0855	1.0863
H17	2.6350	3.6541	2.9341	2.4142	4.9319	5.8216	3.4565	3.7264	3.7436	2.1468	2.5273	2.1484	2.4512	3.0610	2.5151	1.0855		1.7457
H18	2.8064	3.7925	2.6052	3.1722	4.4685	5.0484	2.7100	2.5471	2.9468	2.1593	3.0414	2.1679	2.5180	2.5150	3.0662	1.0863	1.7457

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	110.823	C1	C10	H11	109.088
C1	C10	C16	109.666	H2	C1	H3	108.227
H2	C1	H4	108.182	H2	C1	C10	111.659
H3	C1	H4	108.309	H3	C1	C10	110.062
H4	C1	C10	110.305	S5	C7	H8	109.495
S5	C7	H9	107.963	S5	C7	C10	110.981
H6	S5	C7	97.423	C7	C10	H11	108.509
C7	C10	C16	110.179	H8	C7	H9	108.966
H8	C7	C10	109.277	H9	C7	C10	110.124
C10	C16	C12	114.159	C10	C16	H17	108.040
C10	C16	H18	108.966	H11	C10	C16	108.527
C12	C16	H17	108.475	C12	C16	H18	109.951
H13	C12	H14	107.677	H13	C12	H15	108.073
H13	C12	C16	110.360	H14	C12	H15	108.303
H14	C12	C16	111.844	H15	C12	C16	110.456
H17	C16	H18	106.992

Electronic energy levels

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

Number	Element	Mulliken	CHELPG
1	C	-0.561	-0.361
2	H	0.226	0.123
3	H	0.198	0.067
4	H	0.202	0.064
5	S	-0.062	-0.385
6	H	0.116	0.222
7	C	-0.549	-0.313
8	H	0.230	0.126
9	H	0.242	0.133
10	C	-0.322	0.445
11	H	0.233	-0.025
12	C	-0.590	-0.202
13	H	0.205	0.075
14	H	0.199	0.044
15	H	0.203	0.044
16	C	-0.389	-0.137
17	H	0.214	0.043
18	H	0.204	0.036

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

	x	y	z	Total
	1.453	-0.605	0.956	1.842
CHELPG	1.408	-0.653	0.978	1.835
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.534	2.316	-2.046
y	2.316	-47.251	-1.773
z	-2.046	-1.773	-48.664

Traceless
	x	y	z
x	-2.577	2.316	-2.046
y	2.316	2.348	-1.773
z	-2.046	-1.773	0.229

Polar
3z²-r²	0.457
x²-y²	-3.284
xy	2.316
xz	-2.046
yz	-1.773

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

	x	y	z
x	11.285	0.417	0.146
y	0.417	9.035	-0.310
z	0.146	-0.310	7.970

<r²> (average value of r²) Å²

<r²>	288.388
(<r²>)^1/2	16.982

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

using model chemistry: HF/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, 2-methyl-)

using model chemistry: HF/3-21G*

States and conformations

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