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	hartrees
Energy at 0K	-556.604295
Energy at 298.15K	-556.615057
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3030	17.93
2	A	3157	3024	19.36
3	A	3140	3008	36.23
4	A	3129	2997	29.03
5	A	3091	2960	20.82
6	A	3072	2942	6.33
7	A	3061	2933	24.54
8	A	3053	2925	38.25
9	A	3043	2915	19.50
10	A	2699	2585	3.23
11	A	1480	1418	4.64
12	A	1469	1407	3.82
13	A	1466	1405	13.85
14	A	1465	1403	3.88
15	A	1454	1393	0.88
16	A	1390	1331	10.75
17	A	1388	1330	2.52
18	A	1365	1308	1.41
19	A	1311	1255	11.72
20	A	1288	1234	0.78
21	A	1256	1203	5.24
22	A	1178	1128	1.92
23	A	1135	1087	1.38
24	A	1106	1059	7.50
25	A	1058	1013	0.78
26	A	999	957	6.41
27	A	962	922	2.60
28	A	866	830	2.84
29	A	859	822	5.07
30	A	777	744	7.10
31	A	617	591	3.81
32	A	452	433	0.35
33	A	369	353	0.77
34	A	329	315	1.34
35	A	250	239	2.32
36	A	239	229	10.99
37	A	223	214	0.40
38	A	208	199	0.20
39	A	110	106	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.966	-1.208	-0.006
H2	1.199	-0.989	1.308
C3	1.211	1.556	-0.015
H4	1.408	1.588	1.063
H5	0.797	2.528	-0.310
C6	0.232	0.443	-0.346
H7	0.077	0.412	-1.433
C8	-1.117	0.636	0.337
H9	-1.438	1.670	0.145
H10	-0.973	0.558	1.424
C11	-2.201	-0.324	-0.118
H12	-2.387	-0.224	-1.194
H13	-1.912	-1.362	0.079
H14	-3.144	-0.125	0.403
H15	2.165	1.410	-0.530

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3527	2.7745	3.0262	3.7524	1.8388	2.3346	2.8035	3.7533	2.9876	3.2901	3.6907	2.8837	4.2698	2.9269
H2	1.3527		2.8678	2.5968	3.8921	2.3922	3.2764	2.9912	3.9215	2.6691	3.7462	4.4389	3.3660	4.5193	3.1726
C3	2.7745	2.8678		1.0968	1.0974	1.5185	2.1462	2.5278	2.6566	2.7993	3.8970	4.1836	4.2748	4.6864	1.0934
H4	3.0262	2.5968	1.0968		1.7730	2.1635	3.0641	2.7943	2.9918	2.6190	4.2514	4.7728	4.5488	4.9077	1.7728
H5	3.7524	3.8921	1.0974	1.7730		2.1605	2.5020	2.7681	2.4371	3.1657	4.1427	4.3005	4.7562	4.8038	1.7801
C6	1.8388	2.3922	1.5185	2.1635	2.1605		1.0984	1.5246	2.1297	2.1445	2.5613	2.8323	2.8347	3.5041	2.1692
H7	2.3346	3.2764	2.1462	3.0641	2.5020	1.0984		2.1472	2.5235	3.0474	2.7315	2.5556	3.0638	3.7458	2.4847
C8	2.8035	2.9912	2.5278	2.7943	2.7681	1.5246	2.1472		1.0996	1.0989	1.5180	2.1675	2.1657	2.1658	3.4817
H9	3.7533	3.9215	2.6566	2.9918	2.4371	2.1297	2.5235	1.0996		1.7578	2.1512	2.5060	3.0692	2.4895	3.6748
H10	2.9876	2.6691	2.7993	2.6190	3.1657	2.1445	3.0474	1.0989	1.7578		2.1593	3.0765	2.5251	2.4940	3.7933
C11	3.2901	3.7462	3.8970	4.2514	4.1427	2.5613	2.7315	1.5180	2.1512	2.1593		1.0970	1.0945	1.0951	4.7159
H12	3.6907	4.4389	4.1836	4.7728	4.3005	2.8323	2.5556	2.1675	2.5060	3.0765	1.0970		1.7718	1.7702	4.8817
H13	2.8837	3.3660	4.2748	4.5488	4.7562	2.8347	3.0638	2.1657	3.0692	2.5251	1.0945	1.7718		1.7750	4.9675
H14	4.2698	4.5193	4.6864	4.9077	4.8038	3.5041	3.7458	2.1658	2.4895	2.4940	1.0951	1.7702	1.7750		5.6042
H15	2.9269	3.1726	1.0934	1.7728	1.7801	2.1692	2.4847	3.4817	3.6748	3.7933	4.7159	4.8817	4.9675	5.6042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.102	S1	C6	H7	102.329
S1	C6	C8	112.590	H2	S1	C6	95.900
C3	C6	H7	109.144	C3	C6	C8	112.332
H4	C3	H5	107.803	H4	C3	C6	110.596
H4	C3	H15	108.076	H5	C3	C6	110.324
H5	C3	H15	108.682	C6	C3	H15	111.255
C6	C8	H9	107.388	C6	C8	H10	108.568
C6	C8	C11	114.665	H7	C6	C8	108.809
C8	C11	H12	110.934	C8	C11	H13	110.944
C8	C11	H14	110.917	H9	C8	H10	106.174
H9	C8	C11	109.499	H10	C8	C11	110.173
H12	C11	H13	107.896	H12	C11	H14	107.706
H13	C11	H14	108.314

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.127
2	H	0.127
3	C	0.940
4	H	-0.193
5	H	-0.196
6	C	-0.471
7	H	-0.431
8	C	0.912
9	H	-0.343
10	H	-0.401
11	C	0.686
12	H	-0.183
13	H	-0.198
14	H	-0.181
15	H	-0.194

	x	y	z	Total
	-0.598	1.574	0.373	1.725
CHELPG
AIM
ESP

	x	y	z
x	11.717	-0.187	0.105
y	-0.187	11.507	-0.085
z	0.105	-0.085	9.486

<r²>	187.115
(<r²>)^1/2	13.679

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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