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	hartrees
Energy at 0K	-554.902178
Energy at 298.15K	-554.913271
Nuclear repulsion energy	237.404653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	2950	43.52
2	A	3240	2949	24.19
3	A	3212	2924	83.77
4	A	3208	2920	30.22
5	A	3183	2897	11.09
6	A	3167	2883	14.37
7	A	3157	2874	15.91
8	A	3155	2873	58.50
9	A	3142	2860	19.77
10	A	2837	2583	3.05
11	A	1625	1480	4.66
12	A	1614	1470	4.80
13	A	1613	1468	7.55
14	A	1611	1467	4.27
15	A	1603	1459	1.03
16	A	1540	1402	6.17
17	A	1538	1400	0.79
18	A	1507	1372	1.70
19	A	1446	1317	16.27
20	A	1425	1297	1.33
21	A	1383	1259	4.90
22	A	1280	1166	1.28
23	A	1214	1106	10.31
24	A	1200	1092	1.73
25	A	1096	998	0.12
26	A	1089	992	4.30
27	A	1039	946	2.38
28	A	946	861	5.45
29	A	910	829	4.23
30	A	850	774	5.27
31	A	655	596	6.06
32	A	485	441	0.42
33	A	402	366	0.72
34	A	356	325	0.81
35	A	269	245	0.17
36	A	248	225	0.16
37	A	231	211	1.05
38	A	206	187	15.48
39	A	111	101	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.010	-1.188	-0.008
H2	1.242	-1.018	1.291
C3	1.173	1.585	-0.017
H4	1.372	1.633	1.048
H5	0.731	2.530	-0.316
C6	0.224	0.436	-0.342
H7	0.069	0.405	-1.414
C8	-1.132	0.604	0.347
H9	-1.461	1.624	0.169
H10	-0.997	0.511	1.421
C11	-2.220	-0.354	-0.124
H12	-2.391	-0.253	-1.190
H13	-1.958	-1.384	0.076
H14	-3.155	-0.140	0.381
H15	2.117	1.470	-0.531

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3307	2.7774	3.0339	3.7408	1.8340	2.3237	2.8144	3.7470	2.9925	3.3374	3.7197	2.9756	4.3118	2.9260
H2	1.3307		2.9138	2.6654	3.9280	2.4112	3.2741	3.0255	3.9423	2.7142	3.7981	4.4655	3.4426	4.5749	3.2052
C3	2.7774	2.9138		1.0845	1.0850	1.5248	2.1358	2.5308	2.6401	2.8158	3.9086	4.1773	4.3155	4.6754	1.0812
H4	3.0339	2.6654	1.0845		1.7532	2.1638	3.0444	2.7964	2.9660	2.6481	4.2688	4.7671	4.5977	4.9074	1.7532
H5	3.7408	3.9280	1.0850	1.7532		2.1550	2.4821	2.7606	2.4209	3.1749	4.1306	4.2725	4.7649	4.7661	1.7580
C6	1.8340	2.4112	1.5248	2.1638	2.1550		1.0842	1.5303	2.1242	2.1458	2.5777	2.8343	2.8720	3.5031	2.1649
H7	2.3237	3.2741	2.1358	3.0444	2.4821	1.0842		2.1409	2.5163	3.0307	2.7348	2.5558	3.0869	3.7297	2.4715
C8	2.8144	3.0255	2.5308	2.7964	2.7606	1.5303	2.1409		1.0867	1.0860	1.5240	2.1640	2.1696	2.1557	3.4749
H9	3.7470	3.9423	2.6401	2.9660	2.4209	2.1242	2.5163	1.0867		1.7381	2.1385	2.4968	3.0501	2.4548	3.6487
H10	2.9925	2.7142	2.8158	2.6481	3.1749	2.1458	3.0307	1.0860	1.7381		2.1514	3.0569	2.5147	2.4822	3.7981
C11	3.3374	3.7981	3.9086	4.2688	4.1306	2.5777	2.7348	1.5240	2.1385	2.1514		1.0852	1.0813	1.0837	4.7220
H12	3.7197	4.4655	4.1773	4.7671	4.2725	2.8343	2.5558	2.1640	2.4968	3.0569	1.0852		1.7523	1.7508	4.8703
H13	2.9756	3.4426	4.3155	4.5977	4.7649	2.8720	3.0869	2.1696	3.0501	2.5147	1.0813	1.7523		1.7527	5.0117
H14	4.3118	4.5749	4.6754	4.9074	4.7661	3.5031	3.7297	2.1557	2.4548	2.4822	1.0837	1.7508	1.7527		5.5869
H15	2.9260	3.2052	1.0812	1.7532	1.7580	2.1649	2.4715	3.4749	3.6487	3.7981	4.7220	4.8703	5.0117	5.5869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.231	S1	C6	H7	102.499
S1	C6	C8	113.250	H2	S1	C6	98.003
C3	C6	H7	108.723	C3	C6	C8	111.869
H4	C3	H5	107.826	H4	C3	C6	110.922
H4	C3	H15	108.097	H5	C3	C6	110.185
H5	C3	H15	108.497	C6	C3	H15	111.206
C6	C8	H9	107.306	C6	C8	H10	109.021
C6	C8	C11	115.125	H7	C6	C8	108.745
C8	C11	H12	110.959	C8	C11	H13	111.639
C8	C11	H14	110.378	H9	C8	H10	106.251
H9	C8	C11	108.842	H10	C8	C11	109.901
H12	C11	H13	107.961	H12	C11	H14	107.655
H13	C11	H14	108.106

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

using model chemistry: HF/aug-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	-0.522
2	H	0.129
3	C	-1.068
4	H	0.281
5	H	0.275
6	C	0.219
7	H	0.375
8	C	-0.490
9	H	0.286
10	H	0.302
11	C	-0.975
12	H	0.264
13	H	0.326
14	H	0.271
15	H	0.325

	x	y	z	Total
	-0.698	1.644	0.439	1.839
CHELPG
AIM
ESP

	x	y	z
x	10.873	-0.230	0.110
y	-0.230	10.769	-0.115
z	0.110	-0.115	8.957

<r²>	188.639
(<r²>)^1/2	13.735

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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