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	hartrees
Energy at 0K	-556.669751
Energy at 298.15K	-556.680729
HF Energy	-556.669751
Nuclear repulsion energy	237.511748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3006	19.85
2	A	3139	3001	21.55
3	A	3124	2987	39.82
4	A	3115	2978	29.42
5	A	3080	2944	18.47
6	A	3065	2930	8.08
7	A	3054	2920	23.93
8	A	3047	2913	33.22
9	A	3037	2904	19.76
10	A	2742	2622	3.94
11	A	1521	1454	6.37
12	A	1515	1448	10.24
13	A	1512	1446	1.00
14	A	1499	1433	9.39
15	A	1492	1426	2.70
16	A	1429	1366	11.46
17	A	1426	1364	1.06
18	A	1396	1335	0.63
19	A	1334	1276	10.92
20	A	1320	1262	1.46
21	A	1281	1225	4.51
22	A	1196	1144	1.71
23	A	1135	1085	1.09
24	A	1133	1083	9.12
25	A	1050	1003	0.16
26	A	1024	979	5.58
27	A	990	947	3.11
28	A	891	851	4.37
29	A	867	829	3.94
30	A	808	773	6.88
31	A	622	595	3.96
32	A	467	447	0.32
33	A	386	369	0.66
34	A	341	326	1.05
35	A	273	261	0.36
36	A	257	246	0.37
37	A	231	221	0.66
38	A	219	209	14.22
39	A	134	128	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	1.006	-1.191	-0.008
H2	1.200	-0.997	1.307
C3	1.175	1.582	-0.019
H4	1.369	1.627	1.055
H5	0.735	2.535	-0.318
C6	0.224	0.438	-0.342
H7	0.063	0.408	-1.422
C8	-1.130	0.606	0.348
H9	-1.459	1.635	0.174
H10	-0.987	0.511	1.428
C11	-2.214	-0.351	-0.125
H12	-2.390	-0.236	-1.196
H13	-1.933	-1.386	0.060
H14	-3.155	-0.156	0.389
H15	2.128	1.463	-0.530

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3434	2.7780	3.0333	3.7489	1.8372	2.3338	2.8140	3.7544	2.9880	3.3302	3.7227	2.9462	4.3065	2.9283
H2	1.3434		2.8998	2.6413	3.9158	2.3937	3.2735	2.9863	3.9092	2.6587	3.7585	4.4424	3.3945	4.5299	3.2076
C3	2.7780	2.8998		1.0916	1.0920	1.5224	2.1408	2.5296	2.6415	2.8133	3.9031	4.1717	4.2983	4.6838	1.0883
H4	3.0333	2.6413	1.0916		1.7640	2.1621	3.0534	2.7902	2.9619	2.6336	4.2594	4.7612	4.5795	4.9083	1.7649
H5	3.7489	3.9158	1.0920	1.7640		2.1588	2.4886	2.7641	2.4213	3.1799	4.1305	4.2680	4.7577	4.7825	1.7712
C6	1.8372	2.3937	1.5224	2.1621	2.1588		1.0925	1.5289	2.1289	2.1458	2.5719	2.8319	2.8533	3.5082	2.1707
H7	2.3338	3.2735	2.1408	3.0534	2.4886	1.0925		2.1435	2.5232	3.0389	2.7284	2.5465	3.0659	3.7356	2.4844
C8	2.8140	2.9863	2.5296	2.7902	2.7641	1.5289	2.1435		1.0942	1.0937	1.5217	2.1640	2.1675	2.1645	3.4814
H9	3.7544	3.9092	2.6415	2.9619	2.4213	2.1289	2.5232	1.0942		1.7497	2.1456	2.4992	3.0605	2.4763	3.6595
H10	2.9880	2.6587	2.8133	2.6336	3.1799	2.1458	3.0389	1.0937	1.7497		2.1588	3.0682	2.5229	2.4953	3.8007
C11	3.3302	3.7585	3.9031	4.2594	4.1305	2.5719	2.7284	1.5217	2.1456	2.1588		1.0915	1.0889	1.0898	4.7234
H12	3.7227	4.4424	4.1717	4.7612	4.2680	2.8319	2.5465	2.1640	2.4992	3.0682	1.0915		1.7633	1.7619	4.8731
H13	2.9462	3.3945	4.2983	4.5795	4.7577	2.8533	3.0659	2.1675	3.0605	2.5229	1.0889	1.7633		1.7654	4.9959
H14	4.3065	4.5299	4.6838	4.9083	4.7825	3.5082	3.7356	2.1645	2.4763	2.4953	1.0898	1.7619	1.7654		5.6019
H15	2.9283	3.2076	1.0883	1.7649	1.7712	2.1707	2.4844	3.4814	3.6595	3.8007	4.7234	4.8731	4.9959	5.6019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.214	S1	C6	H7	102.632
S1	C6	C8	113.115	H2	S1	C6	96.390
C3	C6	H7	108.797	C3	C6	C8	111.997
H4	C3	H5	107.768	H4	C3	C6	110.526
H4	C3	H15	108.124	H5	C3	C6	110.241
H5	C3	H15	108.659	C6	C3	H15	111.416
C6	C8	H9	107.342	C6	C8	H10	108.667
C6	C8	C11	114.933	H7	C6	C8	108.561
C8	C11	H12	110.731	C8	C11	H13	111.172
C8	C11	H14	110.876	H9	C8	H10	106.202
H9	C8	C11	109.120	H10	C8	C11	110.187
H12	C11	H13	107.938	H12	C11	H14	107.745
H13	C11	H14	108.249

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.174
2	H	0.094
3	C	-0.275
4	H	0.092
5	H	0.094
6	C	-0.087
7	H	0.109
8	C	-0.164
9	H	0.097
10	H	0.098
11	C	-0.277
12	H	0.083
13	H	0.104
14	H	0.094
15	H	0.112

	x	y	z	Total
	-0.617	1.550	0.426	1.722
CHELPG
AIM
ESP

	x	y	z
x	10.601	-0.288	0.178
y	-0.288	10.667	-0.104
z	0.178	-0.104	8.883

<r²>	187.414
(<r²>)^1/2	13.690

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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