CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-595.930890
Energy at 298.15K	-595.943506
HF Energy	-595.930890
Nuclear repulsion energy	305.156711

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3017	17.15
2	A	3050	3010	33.37
3	A	3041	3002	52.56
4	A	3036	2997	66.72
5	A	3033	2994	7.31
6	A	2989	2950	26.30
7	A	2983	2945	20.93
8	A	2971	2933	33.32
9	A	2969	2930	37.18
10	A	2954	2916	21.84
11	A	2945	2906	2.80
12	A	2641	2607	5.24
13	A	1480	1461	8.78
14	A	1473	1454	10.34
15	A	1473	1453	3.07
16	A	1470	1451	1.22
17	A	1458	1439	1.64
18	A	1450	1431	5.25
19	A	1386	1368	7.24
20	A	1384	1366	2.44
21	A	1354	1336	3.61
22	A	1339	1321	0.88
23	A	1302	1285	1.97
24	A	1279	1262	9.76
25	A	1247	1230	6.94
26	A	1204	1188	7.00
27	A	1153	1138	0.63
28	A	1118	1103	2.93
29	A	1060	1047	1.15
30	A	1014	1001	0.77
31	A	1006	993	2.01
32	A	962	950	4.81
33	A	923	911	0.48
34	A	875	863	2.08
35	A	852	841	0.79
36	A	785	775	1.25
37	A	757	748	7.43
38	A	702	692	1.38
39	A	449	443	0.15
40	A	392	387	0.06
41	A	373	368	0.92
42	A	247	244	0.01
43	A	233	230	0.50
44	A	200	198	0.09
45	A	195	192	0.98
46	A	143	141	10.30
47	A	91	89	0.50
48	A	54	53	5.06

Unscaled Zero Point Vibrational Energy (zpe) 34273.6 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 33828.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.14829	0.05006	0.04003

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.907	0.001
H2	-1.010	2.098	-0.344
H3	0.049	2.145	1.071
H4	0.678	2.598	-0.523
S5	-2.214	-0.406	-0.161
H6	-2.669	-1.541	0.399
C7	-0.490	-0.536	0.477
H8	-0.489	-0.330	1.553
H9	-0.156	-1.562	0.315
C10	0.436	0.454	-0.242
H11	0.371	0.247	-1.321
C12	2.507	-1.106	-0.206
H13	3.573	-1.141	0.041
H14	2.028	-1.944	0.308
H15	2.409	-1.277	-1.284
C16	1.900	0.243	0.192
H17	2.498	1.048	-0.253
H18	1.972	0.378	1.280

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0939	1.0968	1.0949	3.2123	4.3840	2.5379	2.7679	3.4864	1.5337	2.1526	3.9184	4.6891	4.3585	4.1885	2.5252	2.6440	2.7965
H2	1.0939		1.7686	1.7697	2.7836	4.0671	2.8068	3.1249	3.8150	2.1919	2.5077	4.7596	5.6256	5.0984	4.8952	3.4923	3.6628	3.8062
H3	1.0968	1.7686		1.7724	3.6260	4.6291	2.7985	2.5789	3.7888	2.1765	3.0707	4.2710	4.9275	4.6067	4.7778	2.7959	2.9918	2.6195
H4	1.0949	1.7697	1.7724		4.1851	5.4019	3.4906	3.7746	4.3244	2.1763	2.5017	4.1432	4.7628	4.8113	4.3119	2.7483	2.4058	3.1392
S5	3.2123	2.7836	3.6260	4.1851		1.3450	1.8426	2.4327	2.4082	2.7869	2.9080	4.7733	5.8376	4.5368	4.8369	4.1794	4.9318	4.4959
H6	4.3840	4.0671	4.6291	5.4019	1.3450		2.4006	2.7474	2.5144	3.7453	3.9238	5.2296	6.2653	4.7149	5.3561	4.9086	5.8156	5.0986
C7	2.5379	2.8068	2.7985	3.4906	1.8426	2.4006		1.0956	1.0911	1.5341	2.1415	3.1268	4.1316	2.8903	3.4723	2.5294	3.4596	2.7463
H8	2.7679	3.1249	2.5789	3.7746	2.4327	2.7474	1.0956		1.7775	2.1666	3.0549	3.5603	4.4102	3.2389	4.1650	2.8085	3.7528	2.5755
H9	3.4864	3.8150	3.7888	4.3244	2.4082	2.5144	1.0911	1.7775		2.1730	2.4950	2.7518	3.7630	2.2171	3.0362	2.7377	3.7650	3.0368
C10	1.5337	2.1919	2.1765	2.1763	2.7869	3.7453	1.5341	2.1666	2.1730		1.0998	2.5930	3.5310	2.9305	2.8238	1.5415	2.1460	2.1643
H11	2.1526	2.5077	3.0707	2.5017	2.9080	3.9238	2.1415	3.0549	2.4950	1.0998		2.7629	3.7460	3.1936	2.5445	2.1503	2.5107	3.0569
C12	3.9184	4.7596	4.2710	4.1432	4.7733	5.2296	3.1268	3.5603	2.7518	2.5930	2.7629		1.0949	1.0946	1.0962	1.5314	2.1543	2.1676
H13	4.6891	5.6256	4.9275	4.7628	5.8376	6.2653	4.1316	4.4102	3.7630	3.5310	3.7460	1.0949		1.7624	1.7693	2.1768	2.4567	2.5319
H14	4.3585	5.0984	4.6067	4.8113	4.5368	4.7149	2.8903	3.2389	2.2171	2.9305	3.1936	1.0946	1.7624		1.7686	2.1937	3.0807	2.5185
H15	4.1885	4.8952	4.7778	4.3119	4.8369	5.3561	3.4723	4.1650	3.0362	2.8238	2.5445	1.0962	1.7693	1.7686		2.1789	2.5451	3.0837
C16	2.5252	3.4923	2.7959	2.7483	4.1794	4.9086	2.5294	2.8085	2.7377	1.5415	2.1503	1.5314	2.1768	2.1937	2.1789		1.0975	1.0992
H17	2.6440	3.6628	2.9918	2.4058	4.9318	5.8156	3.4596	3.7528	3.7650	2.1460	2.5107	2.1543	2.4567	3.0807	2.5451	1.0975		1.7539
H18	2.7965	3.8062	2.6195	3.1392	4.4959	5.0986	2.7463	2.5755	3.0368	2.1643	3.0569	2.1676	2.5319	2.5185	3.0837	1.0992	1.7539

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	111.852	C1	C10	H11	108.357
C1	C10	C16	110.253	H2	C1	H3	107.635
H2	C1	H4	107.822	H2	C1	C10	112.183
H3	C1	H4	107.866	H3	C1	C10	110.487
H4	C1	C10	110.683	S5	C7	H8	109.185
S5	C7	H9	107.466	S5	C7	C10	111.273
H6	S5	C7	96.913	C7	C10	H11	107.602
C7	C10	C16	110.984	H8	C7	H9	108.555
H8	C7	C10	109.721	H9	C7	C10	110.570
C10	C16	C12	115.459	C10	C16	H17	107.617
C10	C16	H18	108.894	H11	C10	C16	107.627
C12	C16	H17	108.674	C12	C16	H18	109.903
H13	C12	H14	107.128	H13	C12	H15	107.658
H13	C12	C16	110.904	H14	C12	H15	107.681
H14	C12	C16	112.317	H15	C12	C16	110.939
H17	C16	H18	105.842

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.376
2	H	0.136
3	H	0.125
4	H	0.118
5	S	-0.416
6	H	0.147
7	C	-0.199
8	H	0.146
9	H	0.133
10	C	-0.111
11	H	0.115
12	C	-0.462
13	H	0.111
14	H	0.126
15	H	0.123
16	C	0.055
17	H	0.105
18	H	0.124

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

	x	y	z	Total
	1.495	-0.498	0.666	1.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.584	1.960	-1.292
y	1.960	-46.764	-1.636
z	-1.292	-1.636	-48.497

Traceless
	x	y	z
x	-2.953	1.960	-1.292
y	1.960	2.777	-1.636
z	-1.292	-1.636	0.177

Polar
3z²-r²	0.354
x²-y²	-3.820
xy	1.960
xz	-1.292
yz	-1.636

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

	x	y	z
x	15.302	0.141	0.121
y	0.141	12.727	0.106
z	0.121	0.106	11.118

<r²> (average value of r²) Å²

<r²>	288.361
(<r²>)^1/2	16.981

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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