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	hartrees
Energy at 0K	-554.899462
Energy at 298.15K	-554.910547
HF Energy	-554.899462
Nuclear repulsion energy	237.588474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	2940	42.80
2	A	3242	2939	26.32
3	A	3215	2914	86.23
4	A	3211	2910	29.59
5	A	3184	2886	14.20
6	A	3168	2872	13.04
7	A	3160	2864	14.61
8	A	3158	2862	60.56
9	A	3144	2850	19.68
10	A	2842	2576	4.05
11	A	1625	1473	4.78
12	A	1614	1463	4.82
13	A	1613	1462	7.87
14	A	1611	1460	3.75
15	A	1604	1454	1.21
16	A	1540	1396	6.21
17	A	1538	1394	0.65
18	A	1506	1365	1.66
19	A	1447	1311	14.98
20	A	1425	1291	1.07
21	A	1383	1254	4.56
22	A	1280	1161	1.29
23	A	1215	1102	10.31
24	A	1199	1087	1.70
25	A	1095	993	0.14
26	A	1089	987	4.07
27	A	1039	942	2.33
28	A	950	861	5.81
29	A	911	826	3.93
30	A	851	771	5.02
31	A	657	595	5.47
32	A	485	440	0.41
33	A	403	365	0.75
34	A	357	324	0.90
35	A	269	244	0.13
36	A	248	225	0.15
37	A	233	211	1.43
38	A	211	191	15.37
39	A	111	101	0.07

Atom	x (Å)	y (Å)	z (Å)
S1	1.038	-1.173	-0.009
H2	1.282	-1.009	1.285
C3	1.148	1.597	-0.018
H4	1.353	1.645	1.045
H5	0.692	2.536	-0.309
C6	0.217	0.433	-0.340
H7	0.058	0.411	-1.412
C8	-1.143	0.583	0.350
H9	-1.480	1.601	0.177
H10	-1.007	0.490	1.423
C11	-2.231	-0.373	-0.123
H12	-2.408	-0.264	-1.188
H13	-1.966	-1.403	0.065
H14	-3.166	-0.169	0.385
H15	2.092	1.501	-0.536

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3267	2.7722	3.0251	3.7379	1.8343	2.3319	2.8228	3.7513	3.0000	3.3677	3.7540	3.0137	4.3397	2.9226
H2	1.3267		2.9161	2.6652	3.9315	2.4192	3.2840	3.0473	3.9579	2.7395	3.8378	4.5038	3.4918	4.6144	3.2048
C3	2.7722	2.9161		1.0839	1.0845	1.5242	2.1303	2.5324	2.6357	2.8192	3.9134	4.1803	4.3250	4.6787	1.0805
H4	3.0251	2.6652	1.0839		1.7509	2.1620	3.0392	2.7999	2.9630	2.6542	4.2759	4.7718	4.6114	4.9133	1.7512
H5	3.7379	3.9315	1.0845	1.7509		2.1560	2.4774	2.7599	2.4142	3.1739	4.1287	4.2684	4.7670	4.7625	1.7561
C6	1.8343	2.4192	1.5242	2.1620	2.1560		1.0842	1.5323	2.1241	2.1471	2.5873	2.8455	2.8817	3.5118	2.1663
H7	2.3319	3.2840	2.1303	3.0392	2.4774	1.0842		2.1389	2.5117	3.0294	2.7415	2.5661	3.0930	3.7359	2.4687
C8	2.8228	3.0473	2.5324	2.7999	2.7599	1.5323	2.1389		1.0865	1.0858	1.5240	2.1634	2.1685	2.1582	3.4774
H9	3.7513	3.9579	2.6357	2.9630	2.4142	2.1241	2.5117	1.0865		1.7348	2.1339	2.4902	3.0454	2.4532	3.6439
H10	3.0000	2.7395	2.8192	2.6542	3.1739	2.1471	3.0294	1.0858	1.7348		2.1530	3.0573	2.5197	2.4840	3.8032
C11	3.3677	3.8378	3.9134	4.2759	4.1287	2.5873	2.7415	1.5240	2.1339	2.1530		1.0847	1.0799	1.0831	4.7303
H12	3.7540	4.5038	4.1803	4.7718	4.2684	2.8455	2.5661	2.1634	2.4902	3.0573	1.0847		1.7503	1.7487	4.8773
H13	3.0137	3.4918	4.3250	4.6114	4.7670	2.8817	3.0930	2.1685	3.0454	2.5197	1.0799	1.7503		1.7505	5.0263
H14	4.3397	4.6144	4.6787	4.9133	4.7625	3.5118	3.7359	2.1582	2.4532	2.4840	1.0831	1.7487	1.7505		5.5929
H15	2.9226	3.2048	1.0805	1.7512	1.7561	2.1663	2.4687	3.4774	3.6439	3.8032	4.7303	4.8773	5.0263	5.5929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.927	S1	C6	H7	103.042
S1	C6	C8	113.656	H2	S1	C6	98.594
C3	C6	H7	108.334	C3	C6	C8	111.901
H4	C3	H5	107.696	H4	C3	C6	110.854
H4	C3	H15	108.012	H5	C3	C6	110.340
H5	C3	H15	108.410	C6	C3	H15	111.404
C6	C8	H9	107.179	C6	C8	H10	108.996
C6	C8	C11	115.674	H7	C6	C8	108.452
C8	C11	H12	110.934	C8	C11	H13	111.635
C8	C11	H14	110.608	H9	C8	H10	105.992
H9	C8	C11	108.490	H10	C8	C11	110.037
H12	C11	H13	107.913	H12	C11	H14	107.542
H13	C11	H14	108.052

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

using model chemistry: HF/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	-0.176
2	H	0.050
3	C	-0.190
4	H	0.049
5	H	0.054
6	C	0.099
7	H	0.032
8	C	-0.055
9	H	0.039
10	H	0.030
11	C	-0.181
12	H	0.042
13	H	0.068
14	H	0.060
15	H	0.078

	x	y	z	Total
	-0.653	1.596	0.452	1.782
CHELPG
AIM
ESP

	x	y	z
x	10.165	-0.328	0.181
y	-0.328	10.276	-0.127
z	0.181	-0.127	8.568

<r²>	188.344
(<r²>)^1/2	13.724

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

using model chemistry: HF/Def2TZVPP

States and conformations

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