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	hartrees
Energy at 0K	-554.725369
Energy at 298.15K	-554.736061
Nuclear repulsion energy	238.826247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3035	8.49
2	A	3084	3027	11.48
3	A	3067	3010	17.25
4	A	3053	2996	19.32
5	A	3001	2945	18.38
6	A	2985	2929	18.88
7	A	2981	2925	15.44
8	A	2973	2918	9.43
9	A	2953	2898	17.59
10	A	2606	2557	9.35
11	A	1452	1425	7.32
12	A	1436	1409	4.08
13	A	1435	1408	13.43
14	A	1429	1403	11.66
15	A	1417	1391	1.38
16	A	1358	1332	11.28
17	A	1353	1328	14.27
18	A	1329	1305	1.85
19	A	1270	1246	10.02
20	A	1247	1224	0.05
21	A	1222	1199	2.75
22	A	1155	1134	1.74
23	A	1122	1101	2.00
24	A	1087	1067	8.80
25	A	1054	1034	2.46
26	A	974	956	11.05
27	A	940	922	5.84
28	A	853	837	2.50
29	A	845	829	9.40
30	A	766	752	10.68
31	A	616	604	3.71
32	A	453	444	0.51
33	A	373	366	1.34
34	A	324	317	2.25
35	A	260	255	0.29
36	A	233	229	4.09
37	A	223	219	2.07
38	A	208	204	15.35
39	A	124	122	0.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.917	-1.221	-0.005
H2	1.117	-0.988	1.322
C3	1.245	1.515	-0.008
H4	1.427	1.531	1.082
H5	0.864	2.511	-0.294
C6	0.244	0.442	-0.355
H7	0.093	0.411	-1.452
C8	-1.095	0.674	0.314
H9	-1.403	1.715	0.091
H10	-0.945	0.635	1.412
C11	-2.175	-0.292	-0.104
H12	-2.372	-0.220	-1.188
H13	-1.861	-1.329	0.105
H14	-3.122	-0.100	0.422
H15	2.212	1.348	-0.508

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3620	2.7557	3.0030	3.7442	1.8280	2.3322	2.7827	3.7433	2.9870	3.2298	3.6362	2.7825	4.2140	2.9205
H2	1.3620		2.8371	2.5496	3.8630	2.3702	3.2716	2.9448	3.8952	2.6257	3.6543	4.3664	3.2354	4.4239	3.1627
C3	2.7557	2.8371		1.1052	1.1048	1.5078	2.1520	2.5081	2.6579	2.7542	3.8691	4.1816	4.2132	4.6766	1.1006
H4	3.0030	2.5496	1.1052		1.7812	2.1564	3.0751	2.7727	3.0045	2.5565	4.2076	4.7595	4.4665	4.8779	1.7825
H5	3.7442	3.8630	1.1048	1.7812		2.1611	2.5188	2.7546	2.4339	3.1150	4.1387	4.3277	4.7261	4.8194	1.7929
C6	1.8280	2.3702	1.5078	2.1564	2.1611		1.1084	1.5153	2.1288	2.1384	2.5400	2.8243	2.7894	3.4974	2.1713
H7	2.3322	3.2716	2.1520	3.0751	2.5188	1.1084		2.1454	2.5135	3.0550	2.7302	2.5582	3.0452	3.7572	2.5013
C8	2.7827	2.9448	2.5081	2.7727	2.7546	1.5153	2.1454		1.1083	1.1089	1.5075	2.1646	2.1545	2.1723	3.4738
H9	3.7433	3.8952	2.6579	3.0045	2.4339	2.1288	2.5135	1.1083		1.7669	2.1587	2.5129	3.0781	2.5217	3.6822
H10	2.9870	2.6257	2.7542	2.5565	3.1150	2.1384	3.0550	1.1089	1.7669		2.1620	3.0875	2.5319	2.5029	3.7624
C11	3.2298	3.6543	3.8691	4.2076	4.1387	2.5400	2.7302	1.5075	2.1587	2.1620		1.1042	1.1034	1.1014	4.7000
H12	3.6362	4.3664	4.1816	4.7595	4.3277	2.8243	2.5582	2.1646	2.5129	3.0875	1.1042		1.7789	1.7811	4.8916
H13	2.7825	3.2354	4.2132	4.4665	4.7261	2.7894	3.0452	2.1545	3.0781	2.5319	1.1034	1.7789		1.7896	4.9121
H14	4.2140	4.4239	4.6766	4.8779	4.8194	3.4974	3.7572	2.1723	2.5217	2.5029	1.1014	1.7811	1.7896		5.6048
H15	2.9205	3.1627	1.1006	1.7825	1.7929	2.1713	2.5013	3.4738	3.6822	3.7624	4.7000	4.8916	4.9121	5.6048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.037	S1	C6	H7	102.387
S1	C6	C8	112.342	H2	S1	C6	94.854
C3	C6	H7	109.742	C3	C6	C8	112.131
H4	C3	H5	107.405	H4	C3	C6	110.277
H4	C3	H15	107.816	H5	C3	C6	110.674
H5	C3	H15	108.772	C6	C3	H15	111.753
C6	C8	H9	107.452	C6	C8	H10	108.151
C6	C8	C11	114.340	H7	C6	C8	108.723
C8	C11	H12	111.012	C8	C11	H13	110.256
C8	C11	H14	111.798	H9	C8	H10	105.673
H9	C8	C11	110.296	H10	C8	C11	110.517
H12	C11	H13	107.383	H12	C11	H14	107.717
H13	C11	H14	108.521

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

using model chemistry: LSDA/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	-0.072
2	H	0.084
3	C	-0.409
4	H	0.138
5	H	0.142
6	C	-0.259
7	H	0.167
8	C	-0.222
9	H	0.133
10	H	0.126
11	C	-0.425
12	H	0.136
13	H	0.164
14	H	0.137
15	H	0.159

	x	y	z	Total
	-0.516	1.643	0.539	1.804
CHELPG
AIM
ESP

	x	y	z
x	9.587	-0.393	0.187
y	-0.393	9.716	-0.132
z	0.187	-0.132	8.131

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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