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	hartrees
Energy at 0K	-554.892986
Energy at 298.15K	-554.904082
Nuclear repulsion energy	237.562637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	2943	43.75
2	A	3238	2942	23.79
3	A	3211	2917	83.01
4	A	3206	2913	29.54
5	A	3179	2888	13.90
6	A	3164	2874	12.96
7	A	3156	2867	14.46
8	A	3154	2865	57.72
9	A	3139	2852	20.16
10	A	2845	2585	2.77
11	A	1626	1477	4.88
12	A	1615	1467	5.25
13	A	1613	1466	8.29
14	A	1612	1464	3.73
15	A	1604	1457	1.13
16	A	1540	1399	6.34
17	A	1538	1397	0.63
18	A	1505	1367	1.72
19	A	1445	1313	15.96
20	A	1423	1293	1.04
21	A	1382	1255	4.37
22	A	1279	1162	1.25
23	A	1214	1103	10.72
24	A	1199	1089	1.62
25	A	1095	995	0.12
26	A	1088	988	4.34
27	A	1038	943	2.30
28	A	950	863	5.85
29	A	911	828	3.91
30	A	849	772	5.05
31	A	656	596	5.49
32	A	485	441	0.42
33	A	402	366	0.74
34	A	357	325	0.84
35	A	269	244	0.17
36	A	248	225	0.23
37	A	232	211	1.44
38	A	213	193	14.98
39	A	111	101	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	1.004	-1.189	-0.007
H2	1.229	-1.022	1.291
C3	1.179	1.580	-0.017
H4	1.379	1.629	1.048
H5	0.742	2.527	-0.317
C6	0.228	0.432	-0.341
H7	0.072	0.403	-1.415
C8	-1.129	0.608	0.347
H9	-1.454	1.629	0.167
H10	-0.995	0.516	1.421
C11	-2.220	-0.347	-0.124
H12	-2.390	-0.247	-1.191
H13	-1.962	-1.378	0.078
H14	-3.155	-0.130	0.380
H15	2.124	1.462	-0.530

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3278	2.7744	3.0319	3.7376	1.8283	2.3200	2.8109	3.7434	2.9905	3.3338	3.7155	2.9732	4.3089	2.9246
H2	1.3278		2.9126	2.6660	3.9260	2.4044	3.2690	3.0174	3.9357	2.7072	3.7881	4.4557	3.4323	4.5655	3.2070
C3	2.7744	2.9126		1.0847	1.0851	1.5256	2.1365	2.5307	2.6402	2.8157	3.9089	4.1779	4.3159	4.6761	1.0813
H4	3.0319	2.6660	1.0847		1.7533	2.1647	3.0453	2.7965	2.9666	2.6480	4.2692	4.7678	4.5981	4.9083	1.7531
H5	3.7376	3.9260	1.0851	1.7533		2.1565	2.4828	2.7604	2.4207	3.1745	4.1311	4.2736	4.7657	4.7669	1.7580
C6	1.8283	2.4044	1.5256	2.1647	2.1565		1.0848	1.5310	2.1257	2.1467	2.5779	2.8346	2.8720	3.5039	2.1658
H7	2.3200	3.2690	2.1365	3.0453	2.4828	1.0848		2.1414	2.5165	3.0317	2.7351	2.5558	3.0878	3.7301	2.4727
C8	2.8109	3.0174	2.5307	2.7965	2.7604	1.5310	2.1414		1.0870	1.0863	1.5245	2.1648	2.1703	2.1565	3.4753
H9	3.7434	3.9357	2.6402	2.9666	2.4207	2.1257	2.5165	1.0870		1.7386	2.1394	2.4979	3.0511	2.4560	3.6490
H10	2.9905	2.7072	2.8157	2.6480	3.1745	2.1467	3.0317	1.0863	1.7386		2.1521	3.0578	2.5155	2.4833	3.7986
C11	3.3338	3.7881	3.9089	4.2692	4.1311	2.5779	2.7351	1.5245	2.1394	2.1521		1.0853	1.0814	1.0839	4.7229
H12	3.7155	4.4557	4.1779	4.7678	4.2736	2.8346	2.5558	2.1648	2.4979	3.0578	1.0853		1.7524	1.7508	4.8714
H13	2.9732	3.4323	4.3159	4.5981	4.7657	2.8720	3.0878	2.1703	3.0511	2.5155	1.0814	1.7524		1.7527	5.0128
H14	4.3089	4.5655	4.6761	4.9083	4.7669	3.5039	3.7301	2.1565	2.4560	2.4833	1.0839	1.7508	1.7527		5.5880
H15	2.9246	3.2070	1.0813	1.7531	1.7580	2.1658	2.4727	3.4753	3.6490	3.7986	4.7229	4.8714	5.0128	5.5880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.306	S1	C6	H7	102.563
S1	C6	C8	113.298	H2	S1	C6	97.997
C3	C6	H7	108.685	C3	C6	C8	111.773
H4	C3	H5	107.813	H4	C3	C6	110.922
H4	C3	H15	108.069	H5	C3	C6	110.238
H5	C3	H15	108.475	C6	C3	H15	111.212
C6	C8	H9	107.355	C6	C8	H10	109.022
C6	C8	C11	115.062	H7	C6	C8	108.699
C8	C11	H12	110.970	C8	C11	H13	111.656
C8	C11	H14	110.397	H9	C8	H10	106.255
H9	C8	C11	108.856	H10	C8	C11	109.901
H12	C11	H13	107.952	H12	C11	H14	107.634
H13	C11	H14	108.085

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.350
2	H	0.107
3	C	-0.258
4	H	0.132
5	H	0.132
6	C	-0.335
7	H	0.131
8	C	0.104
9	H	0.124
10	H	0.127
11	C	-0.443
12	H	0.126
13	H	0.154
14	H	0.116
15	H	0.133

	x	y	z	Total
	-0.692	1.634	0.436	1.827
CHELPG
AIM
ESP

	x	y	z
x	10.733	-0.226	0.105
y	-0.226	10.632	-0.112
z	0.105	-0.112	8.798

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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