CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.876615
Energy at 298.15K	-595.889377
Nuclear repulsion energy	305.199453

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3025	11.65
2	A	3125	3015	31.28
3	A	3120	3009	37.15
4	A	3115	3005	48.87
5	A	3110	3000	17.96
6	A	3069	2960	18.01
7	A	3057	2949	22.62
8	A	3038	2931	30.94
9	A	3035	2927	38.35
10	A	3027	2920	10.19
11	A	3020	2913	5.04
12	A	2692	2597	4.12
13	A	1480	1427	10.40
14	A	1473	1421	2.33
15	A	1472	1420	12.40
16	A	1469	1417	0.64
17	A	1459	1408	1.94
18	A	1450	1398	6.08
19	A	1393	1344	5.84
20	A	1392	1342	9.71
21	A	1371	1322	1.87
22	A	1358	1310	0.76
23	A	1309	1263	0.97
24	A	1288	1243	8.02
25	A	1254	1210	4.61
26	A	1214	1171	7.19
27	A	1176	1134	0.54
28	A	1142	1101	2.35
29	A	1081	1043	0.75
30	A	1049	1011	0.75
31	A	1023	987	1.95
32	A	967	933	5.22
33	A	942	909	0.85
34	A	889	858	2.91
35	A	861	831	0.97
36	A	792	764	0.53
37	A	782	754	9.09
38	A	719	693	0.93
39	A	455	439	0.15
40	A	399	385	0.08
41	A	378	365	0.89
42	A	249	240	0.06
43	A	239	231	0.39
44	A	203	196	0.10
45	A	197	190	1.37
46	A	153	148	12.03
47	A	96	93	0.35
48	A	62	60	5.57

Unscaled Zero Point Vibrational Energy (zpe) 34889.5 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 33654.4 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 B3PW91/aug-cc-pVDZ

A	B	C
0.14907	0.05005	0.04005

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.901	0.006
H2	-1.018	2.091	-0.336
H3	0.053	2.145	1.078
H4	0.672	2.596	-0.526
S5	-2.215	-0.402	-0.160
H6	-2.682	-1.537	0.413
C7	-0.487	-0.543	0.468
H8	-0.482	-0.354	1.551
H9	-0.152	-1.570	0.287
C10	0.435	0.453	-0.240
H11	0.371	0.252	-1.323
C12	2.509	-1.100	-0.203
H13	3.580	-1.125	0.042
H14	2.039	-1.944	0.320
H15	2.412	-1.279	-1.284
C16	1.897	0.244	0.189
H17	2.494	1.050	-0.263
H18	1.975	0.386	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		1.0980	1.1007	1.0988	3.2051	4.3841	2.5359	2.7769	3.4859	1.5295	2.1484	3.9113	4.6806	4.3592	4.1890	2.5193	2.6412	2.7906
H2	1.0980		1.7744	1.7741	2.7709	4.0608	2.8045	3.1340	3.8130	2.1917	2.5070	4.7575	5.6229	5.1040	4.9003	3.4905	3.6637	3.8047
H3	1.1007	1.7744		1.7777	3.6281	4.6343	2.8086	2.5988	3.8038	2.1786	3.0739	4.2659	4.9192	4.6080	4.7814	2.7937	2.9928	2.6134
H4	1.0988	1.7741	1.7777		4.1785	5.4051	3.4909	3.7882	4.3243	2.1755	2.4945	4.1399	4.7563	4.8163	4.3147	2.7472	2.4042	3.1377
S5	3.2051	2.7709	3.6281	4.1785		1.3545	1.8443	2.4352	2.4124	2.7859	2.9100	4.7755	5.8430	4.5504	4.8412	4.1770	4.9293	4.5004
H6	4.3841	4.0608	4.6343	5.4051	1.3545		2.4103	2.7440	2.5331	3.7553	3.9414	5.2455	6.2859	4.7394	5.3748	4.9179	5.8261	5.1125
C7	2.5359	2.8045	2.8086	3.4909	1.8443	2.4103		1.0992	1.0952	1.5306	2.1388	3.1198	4.1295	2.8918	3.4653	2.5255	3.4582	2.7539
H8	2.7769	3.1340	2.5988	3.7882	2.4352	2.7440	1.0992		1.7850	2.1679	3.0583	3.5468	4.4012	3.2249	4.1552	2.8059	3.7582	2.5812
H9	3.4859	3.8130	3.8038	4.3243	2.4124	2.5331	1.0952	1.7850		2.1713	2.4868	2.7464	3.7661	2.2231	3.0205	2.7382	3.7646	3.0559
C10	1.5295	2.1917	2.1786	2.1755	2.7859	3.7553	1.5306	2.1679	2.1713		1.1033	2.5906	3.5290	2.9375	2.8272	1.5376	2.1441	2.1647
H11	2.1484	2.5070	3.0739	2.4945	2.9100	3.9414	2.1388	3.0583	2.4868	1.1033		2.7661	3.7487	3.2098	2.5510	2.1481	2.5037	3.0603
C12	3.9113	4.7575	4.2659	4.1399	4.7755	5.2455	3.1198	3.5468	2.7464	2.5906	2.7661		1.0986	1.0986	1.1000	1.5271	2.1507	2.1655
H13	4.6806	5.6229	4.9192	4.7563	5.8430	6.2859	4.1295	4.4012	3.7661	3.5290	3.7487	1.0986		1.7666	1.7739	2.1736	2.4497	2.5271
H14	4.3592	5.1040	4.6080	4.8163	4.5504	4.7394	2.8918	3.2249	2.2231	2.9375	3.2098	1.0986	1.7666		1.7759	2.1957	3.0839	2.5201
H15	4.1890	4.9003	4.7814	4.3147	4.8412	5.3748	3.4653	4.1552	3.0205	2.8272	2.5510	1.1000	1.7739	1.7759		2.1798	2.5442	3.0876
C16	2.5193	3.4905	2.7937	2.7472	4.1770	4.9179	2.5255	2.8059	2.7382	1.5376	2.1481	1.5271	2.1736	2.1957	2.1798		1.1009	1.1027
H17	2.6412	3.6637	2.9928	2.4042	4.9293	5.8261	3.4582	3.7582	3.7646	2.1441	2.5037	2.1507	2.4497	3.0839	2.5442	1.1009		1.7582
H18	2.7906	3.8047	2.6134	3.1377	4.5004	5.1125	2.7539	2.5812	3.0559	2.1647	3.0603	2.1655	2.5271	2.5201	3.0876	1.1027	1.7582

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	111.929	C1	C10	H11	108.292
C1	C10	C16	110.449	H2	C1	H3	107.620
H2	C1	H4	107.727	H2	C1	C10	112.011
H3	C1	H4	107.846	H3	C1	C10	110.800
H4	C1	C10	110.666	S5	C7	H8	109.001
S5	C7	H9	107.557	S5	C7	C10	110.933
H6	S5	C7	96.589	C7	C10	H11	107.480
C7	C10	C16	110.796	H8	C7	H9	108.858
H8	C7	C10	109.962	H9	C7	C10	110.465
C10	C16	C12	115.405	C10	C16	H17	107.548
C10	C16	H18	109.028	H11	C10	C16	107.724
C12	C16	H17	108.759	C12	C16	H18	109.804
H13	C12	H14	107.033	H13	C12	H15	107.571
H13	C12	C16	110.694	H14	C12	H15	107.752
H14	C12	C16	112.466	H15	C12	C16	111.099
H17	C16	H18	105.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.766
2	H	-0.198
3	H	-0.081
4	H	-0.164
5	S	0.151
6	H	0.046
7	C	0.557
8	H	-0.248
9	H	-0.329
10	C	-0.291
11	H	-0.526
12	C	0.549
13	H	-0.172
14	H	-0.165
15	H	-0.146
16	C	0.893
17	H	-0.347
18	H	-0.295

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

	x	y	z	Total
	1.508	-0.551	0.699	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.231	2.100	-1.388
y	2.100	-46.456	-1.696
z	-1.388	-1.696	-48.238

Traceless
	x	y	z
x	-2.884	2.100	-1.388
y	2.100	2.778	-1.696
z	-1.388	-1.696	0.105

Polar
3z²-r²	0.211
x²-y²	-3.775
xy	2.100
xz	-1.388
yz	-1.696

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

	x	y	z
x	14.979	0.180	0.122
y	0.180	12.519	0.049
z	0.122	0.049	10.965

<r²> (average value of r²) Å²

<r²>	288.061
(<r²>)^1/2	16.972

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

using model chemistry: B3PW91/aug-cc-pVDZ

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: B3PW91/aug-cc-pVDZ

States and conformations

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