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	hartrees
Energy at 0K	-556.240975
Energy at 298.15K	-556.251594
Nuclear repulsion energy	235.162112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3054	15.14
2	A	3063	3045	15.07
3	A	3048	3030	30.01
4	A	3035	3017	25.50
5	A	2986	2969	24.91
6	A	2969	2952	22.73
7	A	2964	2947	13.25
8	A	2960	2943	27.18
9	A	2942	2925	22.96
10	A	2591	2576	7.00
11	A	1431	1423	4.37
12	A	1417	1409	2.79
13	A	1415	1407	9.01
14	A	1409	1401	7.79
15	A	1400	1391	0.54
16	A	1343	1336	7.83
17	A	1339	1331	1.87
18	A	1320	1312	1.13
19	A	1266	1259	10.52
20	A	1248	1241	2.83
21	A	1213	1206	5.36
22	A	1136	1130	2.43
23	A	1097	1091	2.27
24	A	1073	1067	7.36
25	A	1024	1018	0.90
26	A	968	962	7.80
27	A	938	932	3.53
28	A	840	835	2.96
29	A	827	823	5.33
30	A	765	760	7.40
31	A	587	583	4.53
32	A	445	443	0.32
33	A	369	367	0.68
34	A	320	319	1.69
35	A	250	249	0.03
36	A	230	229	2.23
37	A	216	214	6.70
38	A	207	206	7.67
39	A	115	115	0.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.973	-1.224	-0.007
H2	1.154	-1.018	1.335
C3	1.226	1.569	-0.010
H4	1.416	1.611	1.083
H5	0.817	2.556	-0.316
C6	0.238	0.451	-0.348
H7	0.092	0.412	-1.451
C8	-1.129	0.652	0.326
H9	-1.455	1.695	0.108
H10	-0.991	0.603	1.430
C11	-2.217	-0.328	-0.113
H12	-2.414	-0.246	-1.203
H13	-1.914	-1.374	0.094
H14	-3.171	-0.130	0.415
H15	2.197	1.417	-0.518

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3696	2.8045	3.0697	3.7956	1.8608	2.3531	2.8369	3.7980	3.0427	3.3153	3.7229	2.8928	4.3066	2.9561
H2	1.3696		2.9165	2.6539	3.9510	2.4143	3.3065	3.0032	3.9583	2.6901	3.7337	4.4465	3.3290	4.5102	3.2330
C3	2.8045	2.9165		1.1106	1.1112	1.5298	2.1683	2.5501	2.6864	2.8144	3.9327	4.2390	4.3050	4.7332	1.1065
H4	3.0697	2.6539	1.1106		1.7916	2.1865	3.1005	2.8233	3.0325	2.6317	4.2883	4.8316	4.5800	4.9513	1.7926
H5	3.7956	3.9510	1.1112	1.7916		2.1830	2.5316	2.7976	2.4662	3.1827	4.1908	4.3676	4.8030	4.8634	1.8006
C6	1.8608	2.4143	1.5298	2.1865	2.1830		1.1133	1.5375	2.1492	2.1664	2.5864	2.8725	2.8561	3.5413	2.1915
H7	2.3531	3.3065	2.1683	3.1005	2.5316	1.1133		2.1693	2.5432	3.0833	2.7689	2.6026	3.0981	3.7975	2.5131
C8	2.8369	3.0032	2.5501	2.8233	2.7976	1.5375	2.1693		1.1141	1.1136	1.5285	2.1898	2.1845	2.1880	3.5167
H9	3.7980	3.9583	2.6864	3.0325	2.4662	2.1492	2.5432	1.1141		1.7759	2.1729	2.5311	3.1026	2.5238	3.7158
H10	3.0427	2.6901	2.8144	2.6317	3.1827	2.1664	3.0833	1.1136	1.7759		2.1803	3.1115	2.5585	2.5143	3.8239
C11	3.3153	3.7337	3.9327	4.2883	4.1908	2.5864	2.7689	1.5285	2.1729	2.1803		1.1105	1.1084	1.1083	4.7644
H12	3.7229	4.4465	4.2390	4.8316	4.3676	2.8725	2.6026	2.1898	2.5311	3.1115	1.1105		1.7901	1.7904	4.9501
H13	2.8928	3.3290	4.3050	4.5800	4.8030	2.8561	3.0981	2.1845	3.1026	2.5585	1.1084	1.7901		1.7971	5.0072
H14	4.3066	4.5102	4.7332	4.9513	4.8634	3.5413	3.7975	2.1880	2.5238	2.5143	1.1083	1.7904	1.7971		5.6645
H15	2.9561	3.2330	1.1065	1.7926	1.8006	2.1915	2.5131	3.5167	3.7158	3.8239	4.7644	4.9501	5.0072	5.6645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.238	S1	C6	H7	101.630
S1	C6	C8	112.848	H2	S1	C6	95.524
C3	C6	H7	109.231	C3	C6	C8	112.483
H4	C3	H5	107.484	H4	C3	C6	110.813
H4	C3	H15	107.907	H5	C3	C6	110.495
H5	C3	H15	108.559	C6	C3	H15	111.447
C6	C8	H9	107.220	C6	C8	H10	108.544
C6	C8	C11	115.044	H7	C6	C8	108.790
C8	C11	H12	111.171	C8	C11	H13	110.874
C8	C11	H14	111.158	H9	C8	H10	105.722
H9	C8	C11	109.629	H10	C8	C11	110.234
H12	C11	H13	107.565	H12	C11	H14	107.593
H13	C11	H14	108.328

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

using model chemistry: PBEPBE/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	-0.101
2	H	0.080
3	C	0.011
4	H	0.031
5	H	0.033
6	C	-0.230
7	H	0.056
8	C	-0.022
9	H	0.024
10	H	0.019
11	C	-0.043
12	H	0.029
13	H	0.043
14	H	0.028
15	H	0.040

	x	y	z	Total
	-0.495	1.429	0.466	1.582
CHELPG
AIM
ESP

	x	y	z
x	10.065	-0.298	0.233
y	-0.298	10.228	-0.152
z	0.233	-0.152	8.508

<r²>	190.096
(<r²>)^1/2	13.788

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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