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	hartrees
Energy at 0K	-554.705950
Energy at 298.15K	-554.716999
Nuclear repulsion energy	234.894246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	2968	25.75
2	A	3285	2966	32.39
3	A	3264	2947	53.02
4	A	3252	2936	35.53
5	A	3242	2927	7.76
6	A	3207	2895	16.34
7	A	3191	2881	21.23
8	A	3187	2877	52.41
9	A	3170	2862	24.92
10	A	2670	2410	40.55
11	A	1665	1503	8.03
12	A	1655	1495	8.94
13	A	1654	1494	3.11
14	A	1652	1492	10.20
15	A	1645	1485	2.87
16	A	1584	1430	12.30
17	A	1583	1429	2.46
18	A	1528	1380	2.64
19	A	1469	1326	7.44
20	A	1450	1309	9.53
21	A	1399	1263	9.95
22	A	1306	1179	2.20
23	A	1237	1117	12.85
24	A	1223	1104	4.26
25	A	1125	1016	8.97
26	A	1118	1009	1.66
27	A	1070	966	5.21
28	A	936	845	3.86
29	A	909	821	13.44
30	A	871	787	11.44
31	A	619	559	18.41
32	A	494	446	0.70
33	A	402	363	1.18
34	A	355	320	1.02
35	A	266	240	0.29
36	A	247	223	0.16
37	A	228	206	0.95
38	A	196	177	31.47
39	A	114	103	0.11

Atom	x (Å)	y (Å)	z (Å)
S1	1.057	-1.191	-0.010
H2	1.301	-1.003	1.311
C3	1.125	1.637	-0.015
H4	1.321	1.685	1.051
H5	0.667	2.575	-0.311
C6	0.195	0.474	-0.352
H7	0.043	0.428	-1.423
C8	-1.158	0.585	0.356
H9	-1.524	1.596	0.193
H10	-1.012	0.483	1.428
C11	-2.215	-0.410	-0.125
H12	-2.401	-0.295	-1.188
H13	-1.907	-1.432	0.052
H14	-3.154	-0.247	0.394
H15	2.073	1.543	-0.528

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3565	2.8279	3.0762	3.7978	1.9058	2.3756	2.8625	3.8044	3.0242	3.3662	3.7614	2.9743	4.3341	2.9619
H2	1.3565		2.9593	2.7005	3.9796	2.4845	3.3322	3.0794	3.9988	2.7513	3.8443	4.5224	3.4728	4.6107	3.2342
C3	2.8279	2.9593		1.0849	1.0856	1.5260	2.1476	2.5411	2.6579	2.8246	3.9189	4.1883	4.3140	4.6926	1.0814
H4	3.0762	2.7005	1.0849		1.7536	2.1680	3.0544	2.7996	2.9727	2.6508	4.2746	4.7733	4.5964	4.9175	1.7544
H5	3.7978	3.9796	1.0856	1.7536		2.1534	2.4968	2.7816	2.4524	3.1968	4.1536	4.2920	4.7760	4.8016	1.7572
C6	1.9058	2.4845	1.5260	2.1680	2.1534		1.0821	1.5314	2.1245	2.1503	2.5777	2.8340	2.8661	3.5058	2.1675
H7	2.3756	3.3322	2.1476	3.0544	2.4968	1.0821		2.1519	2.5365	3.0396	2.7364	2.5599	3.0716	3.7380	2.4825
C8	2.8625	3.0794	2.5411	2.7996	2.7816	1.5314	2.1519		1.0880	1.0866	1.5290	2.1684	2.1723	2.1620	3.4839
H9	3.8044	3.9988	2.6579	2.9727	2.4524	2.1245	2.5365	1.0880		1.7398	2.1458	2.5010	3.0555	2.4681	3.6690
H10	3.0242	2.7513	2.8246	2.6508	3.1968	2.1503	3.0396	1.0866	1.7398		2.1574	3.0620	2.5216	2.4878	3.8028
C11	3.3662	3.8443	3.9189	4.2746	4.1536	2.5777	2.7364	1.5290	2.1458	2.1574		1.0853	1.0818	1.0842	4.7290
H12	3.7614	4.5224	4.1883	4.7733	4.2920	2.8340	2.5599	2.1684	2.5010	3.0620	1.0853		1.7528	1.7518	4.8817
H13	2.9743	3.4728	4.3140	4.5964	4.7760	2.8661	3.0716	2.1723	3.0555	2.5216	1.0818	1.7528		1.7538	5.0021
H14	4.3341	4.6107	4.6926	4.9175	4.8016	3.5058	3.7380	2.1620	2.4681	2.4878	1.0842	1.7518	1.7538		5.6005
H15	2.9619	3.2342	1.0814	1.7544	1.7572	2.1675	2.4825	3.4839	3.6690	3.8028	4.7290	4.8817	5.0021	5.6005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.489	S1	C6	H7	101.752
S1	C6	C8	112.317	H2	S1	C6	97.784
C3	C6	H7	109.678	C3	C6	C8	112.427
H4	C3	H5	107.796	H4	C3	C6	111.148
H4	C3	H15	108.166	H5	C3	C6	109.937
H5	C3	H15	108.364	C6	C3	H15	111.314
C6	C8	H9	107.184	C6	C8	H10	109.265
C6	C8	C11	114.762	H7	C6	C8	109.646
C8	C11	H12	110.943	C8	C11	H13	111.476
C8	C11	H14	110.499	H9	C8	H10	106.270
H9	C8	C11	108.992	H10	C8	C11	109.994
H12	C11	H13	107.958	H12	C11	H14	107.698
H13	C11	H14	108.127

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	CHELPG
1	S	0.020	-0.450
2	H	0.036	0.216
3	C	-0.432	-0.350
4	H	0.157	0.099
5	H	0.162	0.091
6	C	-0.410	0.223
7	H	0.208	0.099
8	C	-0.279	-0.055
9	H	0.163	0.007
10	H	0.158	0.031
11	C	-0.454	0.020
12	H	0.149	-0.009
13	H	0.185	-0.013
14	H	0.154	0.006
15	H	0.182	0.084

	x	y	z	Total
	-0.908	2.109	0.713	2.404
CHELPG	-0.824	2.072	0.686	2.333
AIM
ESP

	x	y	z
x	8.466	-0.822	0.384
y	-0.822	9.092	-0.263
z	0.384	-0.263	7.736

<r²>	192.169
(<r²>)^1/2	13.862

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)