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	hartrees
Energy at 0K	-37.721544
Energy at 298.15K	-37.732573
Nuclear repulsion energy	105.901507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2959	56.28
2	A	3273	2957	40.25
3	A	3245	2932	118.36
4	A	3239	2926	43.01
5	A	3219	2908	7.16
6	A	3203	2894	14.29
7	A	3183	2876	32.62
8	A	3178	2871	79.38
9	A	3169	2863	18.66
10	A	2839	2565	11.46
11	A	1639	1481	4.01
12	A	1628	1471	7.00
13	A	1627	1470	2.96
14	A	1625	1468	5.01
15	A	1617	1461	0.89
16	A	1552	1402	2.75
17	A	1548	1399	2.13
18	A	1513	1367	1.34
19	A	1449	1309	19.12
20	A	1424	1287	1.36
21	A	1384	1250	6.09
22	A	1279	1156	1.52
23	A	1214	1097	13.97
24	A	1202	1085	1.31
25	A	1095	990	0.27
26	A	1087	982	3.53
27	A	1036	936	2.12
28	A	947	856	7.64
29	A	913	825	4.88
30	A	845	763	4.68
31	A	662	598	7.79
32	A	480	433	0.51
33	A	399	361	1.29
34	A	353	319	0.99
35	A	266	240	0.20
36	A	244	220	0.18
37	A	228	206	1.43
38	A	205	185	19.30
39	A	109	98	0.10

Atom	x (Å)	y (Å)	z (Å)
S1	-0.768	1.704	-0.056
H2	-1.052	1.614	1.249
C3	-1.699	-0.930	-0.025
H4	-1.913	-0.904	1.042
H5	-1.536	-1.969	-0.306
C6	-0.458	-0.089	-0.359
H7	-0.290	-0.126	-1.432
C8	0.800	-0.615	0.360
H9	0.835	-1.694	0.208
H10	0.689	-0.461	1.433
C11	2.123	-0.003	-0.120
H12	2.270	-0.179	-1.185
H13	2.155	1.067	0.050
H14	2.961	-0.454	0.406
H15	-2.573	-0.565	-0.553

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3389	2.7937	3.0523	3.7602	1.8443	2.3387	2.8298	3.7660	3.0043	3.3583	3.7480	2.9932	4.3333	2.9413
H2	1.3389		2.9180	2.6695	3.9358	2.4162	3.2859	3.0310	3.9479	2.7145	3.8174	4.4914	3.4668	4.5925	3.2108
C3	2.7937	2.9180		1.0880	1.0885	1.5361	2.1473	2.5479	2.6569	2.8367	3.9344	4.2027	4.3414	4.7042	1.0848
H4	3.0523	2.6695	1.0880		1.7585	2.1776	3.0588	2.8116	2.9779	2.6677	4.2956	4.7934	4.6276	4.9356	1.7590
H5	3.7602	3.9358	1.0885	1.7585		2.1676	2.4927	2.7805	2.4414	3.2010	4.1578	4.2963	4.7922	4.7983	1.7633
C6	1.8443	2.4162	1.5361	2.1776	2.1676		1.0871	1.5409	2.1372	2.1591	2.5935	2.8514	2.8860	3.5223	2.1772
H7	2.3387	3.2859	2.1473	3.0588	2.4927	1.0871		2.1538	2.5325	3.0459	2.7497	2.5726	3.0981	3.7494	2.4855
C8	2.8298	3.0310	2.5479	2.8116	2.7805	1.5409	2.1538		1.0901	1.0893	1.5354	2.1768	2.1825	2.1679	3.4948
H9	3.7660	3.9479	2.6569	2.9779	2.4414	2.1372	2.5325	1.0901		1.7440	2.1509	2.5087	3.0646	2.4691	3.6703
H10	3.0043	2.7145	2.8367	2.6677	3.2010	2.1591	3.0459	1.0893	1.7440		2.1635	3.0711	2.5294	2.4935	3.8204
C11	3.3583	3.8174	3.9344	4.2956	4.1578	2.5935	2.7497	1.5354	2.1509	2.1635		1.0886	1.0845	1.0875	4.7500
H12	3.7480	4.4914	4.2027	4.7934	4.2963	2.8514	2.5726	2.1768	2.5087	3.0711	1.0886		1.7581	1.7564	4.8996
H13	2.9932	3.4668	4.3414	4.6276	4.7922	2.8860	3.0981	2.1825	3.0646	2.5294	1.0845	1.7581		1.7586	5.0381
H14	4.3333	4.5925	4.7042	4.9356	4.7983	3.5223	3.7494	2.1679	2.4691	2.4935	1.0875	1.7564	1.7586		5.6181
H15	2.9413	3.2108	1.0848	1.7590	1.7633	2.1772	2.4855	3.4948	3.6703	3.8204	4.7500	4.8996	5.0381	5.6181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.136	S1	C6	H7	102.764
S1	C6	C8	113.123	H2	S1	C6	97.490
C3	C6	H7	108.679	C3	C6	C8	111.794
H4	C3	H5	107.791	H4	C3	C6	111.011
H4	C3	H15	108.114	H5	C3	C6	110.183
H5	C3	H15	108.459	C6	C3	H15	111.173
C6	C8	H9	107.406	C6	C8	H10	109.140
C6	C8	C11	114.927	H7	C6	C8	108.857
C8	C11	H12	110.959	C8	C11	H13	111.663
C8	C11	H14	110.314	H9	C8	H10	106.304
H9	C8	C11	108.830	H10	C8	C11	109.859
H12	C11	H13	108.003	H12	C11	H14	107.630
H13	C11	H14	108.127

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

using model chemistry: HF/CEP-121G*

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	-0.186
2	H	0.108
3	C	-0.502
4	H	0.152
5	H	0.161
6	C	-0.136
7	H	0.172
8	C	-0.246
9	H	0.149
10	H	0.143
11	C	-0.505
12	H	0.148
13	H	0.180
14	H	0.169
15	H	0.194

	x	y	z	Total
	0.187	-1.786	0.570	1.885
CHELPG
AIM
ESP

	x	y	z
x	9.337	-0.335	-0.127
y	-0.335	10.054	0.193
z	-0.127	0.193	8.268

<r²>	140.339
(<r²>)^1/2	11.846

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

using model chemistry: HF/CEP-121G*

States and conformations

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