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	hartrees
Energy at 0K	-554.805175
Energy at 298.15K	-554.816275
HF Energy	-554.805175
Nuclear repulsion energy	237.055183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	2959	42.75
2	A	3292	2958	23.89
3	A	3263	2932	89.71
4	A	3259	2929	28.18
5	A	3234	2906	10.62
6	A	3217	2891	13.00
7	A	3205	2880	16.06
8	A	3202	2877	60.51
9	A	3189	2865	21.05
10	A	2894	2601	19.31
11	A	1653	1485	3.77
12	A	1643	1476	7.09
13	A	1641	1475	2.77
14	A	1640	1474	3.96
15	A	1631	1466	1.00
16	A	1568	1409	4.60
17	A	1565	1407	1.20
18	A	1527	1372	1.76
19	A	1464	1315	15.49
20	A	1441	1295	1.25
21	A	1399	1257	4.84
22	A	1293	1162	1.44
23	A	1230	1105	14.65
24	A	1212	1089	1.96
25	A	1107	995	0.15
26	A	1100	989	5.08
27	A	1050	944	2.64
28	A	963	866	9.30
29	A	921	827	5.16
30	A	858	771	5.62
31	A	664	596	7.62
32	A	488	438	0.55
33	A	406	365	1.26
34	A	359	323	1.05
35	A	271	244	0.20
36	A	249	223	0.53
37	A	235	211	3.11
38	A	221	199	19.05
39	A	113	101	0.11

Atom	x (Å)	y (Å)	z (Å)
S1	1.007	-1.193	-0.007
H2	1.223	-1.018	1.292
C3	1.180	1.584	-0.016
H4	1.379	1.634	1.050
H5	0.742	2.532	-0.316
C6	0.227	0.435	-0.344
H7	0.071	0.409	-1.418
C8	-1.132	0.610	0.347
H9	-1.459	1.631	0.164
H10	-0.999	0.522	1.422
C11	-2.222	-0.350	-0.123
H12	-2.392	-0.252	-1.192
H13	-1.962	-1.382	0.080
H14	-3.159	-0.134	0.380
H15	2.127	1.467	-0.530

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3285	2.7826	3.0408	3.7471	1.8358	2.3305	2.8190	3.7531	3.0006	3.3391	3.7206	2.9758	4.3158	2.9334
H2	1.3285		2.9127	2.6670	3.9265	2.4035	3.2717	3.0141	3.9347	2.7055	3.7837	4.4526	3.4269	4.5621	3.2113
C3	2.7826	2.9127		1.0862	1.0864	1.5287	2.1389	2.5350	2.6462	2.8190	3.9155	4.1855	4.3220	4.6840	1.0830
H4	3.0408	2.6670	1.0862		1.7549	2.1698	3.0498	2.8012	2.9735	2.6511	4.2759	4.7758	4.6040	4.9162	1.7560
H5	3.7471	3.9265	1.0864	1.7549		2.1597	2.4840	2.7647	2.4263	3.1770	4.1389	4.2828	4.7732	4.7759	1.7598
C6	1.8358	2.4035	1.5287	2.1698	2.1597		1.0853	1.5342	2.1293	2.1517	2.5816	2.8379	2.8760	3.5093	2.1699
H7	2.3305	3.2717	2.1389	3.0498	2.4840	1.0853		2.1446	2.5174	3.0369	2.7406	2.5606	3.0954	3.7365	2.4766
C8	2.8190	3.0141	2.5350	2.8012	2.7647	1.5342	2.1446		1.0881	1.0876	1.5271	2.1680	2.1741	2.1599	3.4813
H9	3.7531	3.9347	2.6462	2.9735	2.4263	2.1293	2.5174	1.0881		1.7400	2.1426	2.5013	3.0557	2.4600	3.6561
H10	3.0006	2.7055	2.8190	2.6511	3.1770	2.1517	3.0369	1.0876	1.7400		2.1557	3.0622	2.5206	2.4868	3.8043
C11	3.3391	3.7837	3.9155	4.2759	4.1389	2.5816	2.7406	1.5271	2.1426	2.1557		1.0866	1.0830	1.0855	4.7309
H12	3.7206	4.4526	4.1855	4.7758	4.2828	2.8379	2.5606	2.1680	2.5013	3.0622	1.0866		1.7545	1.7532	4.8803
H13	2.9758	3.4269	4.3220	4.6040	4.7732	2.8760	3.0954	2.1741	3.0557	2.5206	1.0830	1.7545		1.7553	5.0204
H14	4.3158	4.5621	4.6840	4.9162	4.7759	3.5093	3.7365	2.1599	2.4600	2.4868	1.0855	1.7532	1.7553		5.5975
H15	2.9334	3.2113	1.0830	1.7560	1.7598	2.1699	2.4766	3.4813	3.6561	3.8043	4.7309	4.8803	5.0204	5.5975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.263	S1	C6	H7	102.804
S1	C6	C8	113.240	H2	S1	C6	97.558
C3	C6	H7	108.629	C3	C6	C8	111.715
H4	C3	H5	107.753	H4	C3	C6	111.023
H4	C3	H15	108.098	H5	C3	C6	110.198
H5	C3	H15	108.426	C6	C3	H15	111.229
C6	C8	H9	107.356	C6	C8	H10	109.122
C6	C8	C11	114.980	H7	C6	C8	108.696
C8	C11	H12	110.964	C8	C11	H13	111.676
C8	C11	H14	110.388	H9	C8	H10	106.203
H9	C8	C11	108.865	H10	C8	C11	109.925
H12	C11	H13	107.940	H12	C11	H14	107.639
H13	C11	H14	108.086

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

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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Number	Element	Mulliken
1	S	-0.069
2	H	0.086
3	C	-0.469
4	H	0.161
5	H	0.166
6	C	-0.314
7	H	0.197
8	C	-0.293
9	H	0.164
10	H	0.160
11	C	-0.484
12	H	0.155
13	H	0.189
14	H	0.163
15	H	0.187

	x	y	z	Total
	-0.683	1.679	0.563	1.898
CHELPG	-0.615	1.676	0.542	1.865
AIM
ESP	-0.653	1.701	0.545	1.902

	x	y	z
x	8.596	-0.522	0.231
y	-0.522	8.881	-0.209
z	0.231	-0.209	7.624

<r²>	189.079
(<r²>)^1/2	13.751

All results from a given calculation for CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)