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	hartrees
Energy at 0K	-556.590003
Energy at 298.15K	-556.600666
Nuclear repulsion energy	233.128230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3027	34.04
2	A	3143	3021	38.93
3	A	3124	3004	76.85
4	A	3117	2997	34.54
5	A	3090	2971	6.55
6	A	3068	2949	12.53
7	A	3039	2921	26.67
8	A	3033	2916	53.47
9	A	3021	2904	25.70
10	A	2485	2389	31.06
11	A	1532	1473	10.46
12	A	1519	1461	11.74
13	A	1519	1460	7.48
14	A	1514	1455	14.93
15	A	1505	1446	3.09
16	A	1438	1383	23.17
17	A	1436	1381	5.24
18	A	1385	1331	2.00
19	A	1333	1281	10.56
20	A	1319	1268	1.68
21	A	1279	1229	2.08
22	A	1195	1149	2.11
23	A	1137	1093	5.55
24	A	1131	1087	10.22
25	A	1048	1008	0.45
26	A	1025	986	14.99
27	A	989	950	9.46
28	A	867	834	2.84
29	A	845	813	7.35
30	A	800	769	14.09
31	A	564	542	9.49
32	A	454	436	0.53
33	A	371	357	0.54
34	A	325	312	1.23
35	A	247	238	0.44
36	A	232	223	1.36
37	A	212	204	2.58
38	A	196	189	19.64
39	A	113	108	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	1.035	-1.216	-0.008
H2	1.256	-0.992	1.331
C3	1.169	1.628	-0.015
H4	1.364	1.669	1.066
H5	0.731	2.592	-0.312
C6	0.206	0.479	-0.358
H7	0.053	0.433	-1.443
C8	-1.158	0.614	0.353
H9	-1.519	1.641	0.179
H10	-1.008	0.518	1.439
C11	-2.229	-0.387	-0.123
H12	-2.431	-0.264	-1.197
H13	-1.900	-1.419	0.042
H14	-3.172	-0.234	0.416
H15	2.128	1.510	-0.530

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3761	2.8478	3.0958	3.8326	1.9193	2.3965	2.8789	3.8367	3.0461	3.3696	3.7856	2.9431	4.3418	2.9831
H2	1.3761		2.9472	2.6759	3.9779	2.4738	3.3432	3.0600	3.9950	2.7240	3.8245	4.5291	3.4365	4.5855	3.2379
C3	2.8478	2.9472		1.0987	1.0997	1.5381	2.1720	2.5644	2.6945	2.8435	3.9516	4.2350	4.3258	4.7433	1.0953
H4	3.0958	2.6759	1.0987		1.7758	2.1866	3.0892	2.8244	3.0159	2.6625	4.3061	4.8219	4.6084	4.9615	1.7765
H5	3.8326	3.9779	1.0997	1.7758		2.1776	2.5303	2.8144	2.4911	3.2238	4.2031	4.3513	4.8104	4.8733	1.7807
C6	1.9193	2.4738	1.5381	2.1866	2.1776		1.0975	1.5433	2.1475	2.1688	2.5946	2.8650	2.8637	3.5384	2.1880
H7	2.3965	3.3432	2.1720	3.0892	2.5303	1.0975		2.1732	2.5613	3.0725	2.7601	2.5910	3.0741	3.7819	2.5108
C8	2.8789	3.0600	2.5644	2.8244	2.8144	1.5433	2.1732		1.1023	1.1007	1.5411	2.1889	2.1869	2.1868	3.5181
H9	3.8367	3.9950	2.6945	3.0159	2.4911	2.1475	2.5613	1.1023		1.7632	2.1693	2.5203	3.0869	2.5108	3.7174
H10	3.0461	2.7240	2.8435	2.6625	3.2238	2.1688	3.0725	1.1007	1.7632		2.1790	3.0952	2.5497	2.5089	3.8337
C11	3.3696	3.8245	3.9516	4.3061	4.2031	2.5946	2.7601	1.5411	2.1693	2.1790		1.0989	1.0961	1.0978	4.7692
H12	3.7856	4.5291	4.2350	4.8219	4.3513	2.8650	2.5910	2.1889	2.5203	3.0952	1.0989		1.7746	1.7752	4.9372
H13	2.9431	3.4365	4.3258	4.6084	4.8104	2.8637	3.0741	2.1869	3.0869	2.5497	1.0961	1.7746		1.7789	5.0138
H14	4.3418	4.5855	4.7433	4.9615	4.8733	3.5384	3.7819	2.1868	2.5108	2.5089	1.0978	1.7752	1.7789		5.6597
H15	2.9831	3.2379	1.0953	1.7765	1.7807	2.1880	2.5108	3.5181	3.7174	3.8337	4.7692	4.9372	5.0138	5.6597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	110.424	S1	C6	H7	101.708
S1	C6	C8	112.035	H2	S1	C6	95.891
C3	C6	H7	109.865	C3	C6	C8	112.656
H4	C3	H5	107.757	H4	C3	C6	110.951
H4	C3	H15	108.130	H5	C3	C6	110.181
H5	C3	H15	108.441	C6	C3	H15	111.265
C6	C8	H9	107.357	C6	C8	H10	109.076
C6	C8	C11	114.538	H7	C6	C8	109.602
C8	C11	H12	110.914	C8	C11	H13	110.919
C8	C11	H14	110.812	H9	C8	H10	106.326
H9	C8	C11	109.175	H10	C8	C11	110.020
H12	C11	H13	107.891	H12	C11	H14	107.826
H13	C11	H14	108.357

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

using model chemistry: B3LYP/SDD

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	-0.036
2	H	0.069
3	C	-0.599
4	H	0.195
5	H	0.194
6	C	-0.358
7	H	0.235
8	C	-0.261
9	H	0.176
10	H	0.182
11	C	-0.625
12	H	0.188
13	H	0.220
14	H	0.196
15	H	0.224

	x	y	z	Total
	-0.707	1.807	0.641	2.044
CHELPG
AIM
ESP

	x	y	z
x	8.624	-0.646	0.381
y	-0.646	9.381	-0.186
z	0.381	-0.186	7.704

<r²>	193.364
(<r²>)^1/2	13.906

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

using model chemistry: B3LYP/SDD

States and conformations

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