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	hartrees
Energy at 0K	-556.311320
Energy at 298.15K	-556.321899
HF Energy	-556.311320
Nuclear repulsion energy	236.388847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3020	16.73
2	A	3049	3012	17.75
3	A	3035	2999	33.62
4	A	3024	2988	25.99
5	A	2981	2945	23.12
6	A	2967	2931	21.91
7	A	2961	2925	37.71
8	A	2957	2921	2.26
9	A	2941	2905	21.52
10	A	2604	2573	3.86
11	A	1456	1438	5.30
12	A	1444	1427	9.33
13	A	1443	1425	2.70
14	A	1437	1420	9.89
15	A	1424	1407	1.32
16	A	1358	1342	13.79
17	A	1356	1340	0.21
18	A	1324	1308	1.54
19	A	1279	1264	9.17
20	A	1259	1243	1.11
21	A	1227	1212	4.10
22	A	1142	1128	1.87
23	A	1092	1079	1.80
24	A	1081	1068	7.70
25	A	1014	1002	0.37
26	A	974	962	6.61
27	A	943	931	3.33
28	A	847	837	3.88
29	A	826	816	3.89
30	A	765	755	6.98
31	A	590	582	3.18
32	A	443	438	0.27
33	A	364	359	0.52
34	A	319	315	1.12
35	A	246	243	0.11
36	A	226	223	1.06
37	A	211	208	4.83
38	A	201	199	7.42
39	A	110	109	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.977	-1.213	-0.006
H2	1.209	-0.994	1.310
C3	1.217	1.567	-0.016
H4	1.416	1.605	1.065
H5	0.799	2.541	-0.315
C6	0.236	0.441	-0.343
H7	0.081	0.408	-1.434
C8	-1.127	0.638	0.337
H9	-1.450	1.675	0.137
H10	-0.988	0.567	1.428
C11	-2.221	-0.328	-0.118
H12	-2.403	-0.236	-1.199
H13	-1.935	-1.368	0.088
H14	-3.169	-0.122	0.398
H15	2.175	1.425	-0.531

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3547	2.7904	3.0463	3.7708	1.8437	2.3390	2.8240	3.7752	3.0149	3.3203	3.7149	2.9183	4.3063	2.9449
H2	1.3547		2.8839	2.6183	3.9117	2.3956	3.2817	3.0115	3.9456	2.6975	3.7743	4.4623	3.3940	4.5558	3.1904
C3	2.7904	2.8839		1.0999	1.1012	1.5292	2.1554	2.5466	2.6740	2.8196	3.9272	4.2136	4.3085	4.7184	1.0969
H4	3.0463	2.6183	1.0999		1.7776	2.1747	3.0757	2.8164	3.0131	2.6432	4.2847	4.8056	4.5847	4.9442	1.7770
H5	3.7708	3.9117	1.1012	1.7776		2.1743	2.5135	2.7847	2.4518	3.1821	4.1698	4.3294	4.7869	4.8314	1.7849
C6	1.8437	2.3956	1.5292	2.1747	2.1743		1.1025	1.5359	2.1434	2.1565	2.5839	2.8551	2.8584	3.5294	2.1833
H7	2.3390	3.2817	2.1554	3.0757	2.5135	1.1025		2.1559	2.5328	3.0594	2.7517	2.5763	3.0879	3.7679	2.4975
C8	2.8240	3.0115	2.5466	2.8164	2.7847	1.5359	2.1559		1.1038	1.1027	1.5282	2.1791	2.1767	2.1793	3.5045
H9	3.7752	3.9456	2.6740	3.0131	2.4518	2.1434	2.5328	1.1038		1.7629	2.1609	2.5186	3.0812	2.5003	3.6948
H10	3.0149	2.6975	2.8196	2.6432	3.1821	2.1565	3.0594	1.1027	1.7629		2.1704	3.0899	2.5370	2.5083	3.8189
C11	3.3203	3.7743	3.9272	4.2847	4.1698	2.5839	2.7517	1.5282	2.1609	2.1704		1.1001	1.0977	1.0986	4.7510
H12	3.7149	4.4623	4.2136	4.8056	4.3294	2.8551	2.5763	2.1791	2.5186	3.0899	1.1001		1.7762	1.7749	4.9157
H13	2.9183	3.3940	4.3085	4.5847	4.7869	2.8584	3.0879	2.1767	3.0812	2.5370	1.0977	1.7762		1.7801	5.0083
H14	4.3063	4.5558	4.7184	4.9442	4.8314	3.5294	3.7679	2.1793	2.5003	2.5083	1.0986	1.7749	1.7801		5.6408
H15	2.9449	3.1904	1.0969	1.7770	1.7849	2.1833	2.4975	3.5045	3.6948	3.8189	4.7510	4.9157	5.0083	5.6408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.303	S1	C6	H7	102.156
S1	C6	C8	113.042	H2	S1	C6	95.796
C3	C6	H7	108.887	C3	C6	C8	112.372
H4	C3	H5	107.726	H4	C3	C6	110.557
H4	C3	H15	107.982	H5	C3	C6	110.446
H5	C3	H15	108.590	C6	C3	H15	111.422
C6	C8	H9	107.449	C6	C8	H10	108.520
C6	C8	C11	114.977	H7	C6	C8	108.480
C8	C11	H12	110.960	C8	C11	H13	110.912
C8	C11	H14	111.063	H9	C8	H10	106.063
H9	C8	C11	109.309	H10	C8	C11	110.120
H12	C11	H13	107.828	H12	C11	H14	107.654
H13	C11	H14	108.286

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.220
2	H	0.092
3	C	-0.246
4	H	0.072
5	H	0.075
6	C	0.049
7	H	0.069
8	C	-0.087
9	H	0.059
10	H	0.054
11	C	-0.241
12	H	0.068
13	H	0.080
14	H	0.079
15	H	0.096

	x	y	z	Total
	-0.530	1.477	0.374	1.614
CHELPG
AIM
ESP

	x	y	z
x	11.468	-0.222	0.169
y	-0.222	11.403	-0.100
z	0.169	-0.100	9.310

<r²>	189.027
(<r²>)^1/2	13.749

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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