CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-593.720785
Energy at 298.15K	-593.733960
Nuclear repulsion energy	303.452750

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3007	15.52
2	A	3280	2961	31.69
3	A	3265	2948	98.29
4	A	3255	2939	58.23
5	A	3253	2937	14.88
6	A	3252	2936	24.62
7	A	3212	2900	15.76
8	A	3189	2880	44.23
9	A	3189	2879	29.17
10	A	3185	2876	12.52
11	A	3172	2864	18.65
12	A	2685	2424	54.13
13	A	1667	1505	11.34
14	A	1661	1500	14.53
15	A	1659	1498	2.65
16	A	1657	1496	1.13
17	A	1650	1489	2.26
18	A	1637	1478	10.72
19	A	1584	1430	8.17
20	A	1582	1429	7.52
21	A	1536	1387	3.74
22	A	1515	1368	2.84
23	A	1481	1338	1.34
24	A	1448	1307	26.66
25	A	1417	1280	9.17
26	A	1362	1230	6.81
27	A	1300	1174	1.17
28	A	1258	1136	3.94
29	A	1199	1082	1.32
30	A	1137	1026	3.25
31	A	1117	1009	0.41
32	A	1092	986	8.33
33	A	1010	912	0.39
34	A	964	870	6.44
35	A	944	853	2.99
36	A	880	795	1.10
37	A	828	748	12.42
38	A	740	668	9.02
39	A	499	451	0.24
40	A	425	384	0.45
41	A	415	375	1.81
42	A	275	248	0.24
43	A	251	227	1.19
44	A	226	204	0.06
45	A	213	193	2.70
46	A	148	134	23.64
47	A	97	88	1.38
48	A	57	52	14.13

Unscaled Zero Point Vibrational Energy (zpe) 37599.1 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 33948.2 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/6-31G

A	B	C
0.14665	0.04900	0.03936

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.062	1.919	-0.008
H2	-0.949	2.124	-0.333
H3	0.134	2.178	1.044
H4	0.727	2.576	-0.558
S5	-2.251	-0.404	-0.177
H6	-2.772	-1.464	0.485
C7	-0.486	-0.504	0.512
H8	-0.526	-0.257	1.563
H9	-0.171	-1.528	0.398
C10	0.450	0.451	-0.234
H11	0.376	0.235	-1.297
C12	2.506	-1.134	-0.221
H13	3.560	-1.180	0.030
H14	2.022	-1.968	0.273
H15	2.415	-1.282	-1.292
C16	1.914	0.216	0.198
H17	2.519	1.007	-0.236
H18	1.990	0.333	1.277

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0821	1.0860	1.0842	3.2828	4.4415	2.5388	2.7482	3.4791	1.5351	2.1437	3.9167	4.6738	4.3625	4.1756	2.5246	2.6301	2.8082
H2	1.0821		1.7528	1.7510	2.8476	4.1070	2.7993	3.0731	3.8049	2.1832	2.5006	4.7505	5.6023	5.0932	4.8830	3.4817	3.6447	3.8003
H3	1.0860	1.7528		1.7545	3.7203	4.6926	2.8039	2.5758	3.7742	2.1713	3.0517	4.2659	4.9040	4.6206	4.7579	2.7814	2.9491	2.6280
H4	1.0842	1.7510	1.7545		4.2301	5.4458	3.4792	3.7546	4.3085	2.1668	2.4796	4.1280	4.7413	4.7973	4.2749	2.7477	2.4029	3.1613
S5	3.2828	2.8476	3.7203	4.2301		1.3542	1.8966	2.4535	2.4329	2.8339	2.9262	4.8130	5.8663	4.5722	4.8773	4.2274	4.9742	4.5433
H6	4.4415	4.1070	4.6926	5.4458	1.3542		2.4792	2.7677	2.6032	3.8172	3.9965	5.3355	6.3550	4.8250	5.4862	4.9865	5.8838	5.1512
C7	2.5388	2.7993	2.8039	3.4792	1.8966	2.4792		1.0803	1.0772	1.5320	2.1356	3.1447	4.1310	2.9140	3.5041	2.5258	3.4458	2.7239
H8	2.7482	3.0731	2.5758	3.7546	2.4535	2.7677	1.0803		1.7601	2.1645	3.0386	3.6260	4.4614	3.3295	4.2254	2.8361	3.7559	2.6008
H9	3.4791	3.8049	3.7742	4.3085	2.4329	2.6032	1.0772	1.7601		2.1688	2.5057	2.7760	3.7656	2.2403	3.0991	2.7257	3.7501	2.9843
C10	1.5351	2.1832	2.1713	2.1668	2.8339	3.8172	1.5320	2.1645	2.1688		1.0869	2.5962	3.5219	2.9293	2.8260	1.5443	2.1417	2.1606
H11	2.1437	2.5006	3.0517	2.4796	2.9262	3.9965	2.1356	3.0386	2.5057	1.0869		2.7512	3.7285	3.1664	2.5419	2.1448	2.5127	3.0394
C12	3.9167	4.7505	4.2659	4.1280	4.8130	5.3355	3.1447	3.6260	2.7760	2.5962	2.7512		1.0844	1.0836	1.0851	1.5323	2.1411	2.1587
H13	4.6738	5.6023	4.9040	4.7413	5.8663	6.3550	4.1310	4.4614	3.7656	3.5219	3.7285	1.0844		1.7453	1.7516	2.1650	2.4373	2.5119
H14	4.3625	5.0932	4.6206	4.7973	4.5722	4.8250	2.9140	3.3295	2.2403	2.9293	3.1664	1.0836	1.7453		1.7531	2.1879	3.0590	2.5104
H15	4.1756	4.8830	4.7579	4.2749	4.8773	5.4862	3.5041	4.2254	3.0991	2.8260	2.5419	1.0851	1.7516	1.7531		2.1717	2.5237	3.0639
C16	2.5246	3.4817	2.7814	2.7477	4.2274	4.9865	2.5258	2.8361	2.7257	1.5443	2.1448	1.5323	2.1650	2.1879	2.1717		1.0861	1.0878
H17	2.6301	3.6447	2.9491	2.4029	4.9742	5.8838	3.4458	3.7559	3.7501	2.1417	2.5127	2.1411	2.4373	3.0590	2.5237	1.0861		1.7383
H18	2.8082	3.8003	2.6280	3.1613	4.5433	5.1512	2.7239	2.6008	2.9843	2.1606	3.0394	2.1587	2.5119	2.5104	3.0639	1.0878	1.7383

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	111.740	C1	C10	H11	108.479
C1	C10	C16	110.137	H2	C1	H3	107.895
H2	C1	H4	107.854	H2	C1	C10	111.895
H3	C1	H4	107.888	H3	C1	C10	110.710
H4	C1	C10	110.451	S5	C7	H8	107.840
S5	C7	H9	106.509	S5	C7	C10	111.044
H6	S5	C7	98.006	C7	C10	H11	108.051
C7	C10	C16	110.376	H8	C7	H9	109.335
H8	C7	C10	110.717	H9	C7	C10	111.246
C10	C16	C12	115.098	C10	C16	H17	107.747
C10	C16	H18	109.112	H11	C10	C16	107.938
C12	C16	H17	108.513	C12	C16	H18	109.795
H13	C12	H14	107.227	H13	C12	H15	107.681
H13	C12	C16	110.498	H14	C12	H15	107.870
H14	C12	C16	112.385	H15	C12	C16	110.981
H17	C16	H18	106.185

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.447	-0.211
2	H	0.183	0.077
3	H	0.148	0.028
4	H	0.154	0.029
5	S	0.026	-0.461
6	H	0.036	0.237
7	C	-0.529	-0.133
8	H	0.193	0.087
9	H	0.201	0.096
10	C	-0.175	0.367
11	H	0.179	-0.036
12	C	-0.457	-0.111
13	H	0.158	0.045
14	H	0.149	0.013
15	H	0.156	0.018
16	C	-0.289	-0.066
17	H	0.162	0.020
18	H	0.151	0.001

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

	x	y	z	Total
	1.794	-0.817	1.150	2.282
CHELPG	1.710	-0.868	1.159	2.240
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.674	2.689	-2.529
y	2.689	-47.105	-1.762
z	-2.529	-1.762	-48.876

Traceless
	x	y	z
x	-3.684	2.689	-2.529
y	2.689	3.170	-1.762
z	-2.529	-1.762	0.514

Polar
3z²-r²	1.027
x²-y²	-4.569
xy	2.689
xz	-2.529
yz	-1.762

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

	x	y	z
x	12.106	0.545	0.252
y	0.545	9.407	-0.357
z	0.252	-0.357	8.313

<r²> (average value of r²) Å²

<r²>	292.983
(<r²>)^1/2	17.117

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

using model chemistry: HF/6-31G

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/6-31G

States and conformations

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