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	hartrees
Energy at 0K	-556.654934
Energy at 298.15K	-556.665652
HF Energy	-556.654934
Nuclear repulsion energy	236.027474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3013	25.12
2	A	3135	3008	27.16
3	A	3116	2989	49.63
4	A	3106	2980	37.91
5	A	3068	2943	26.30
6	A	3052	2928	7.60
7	A	3049	2925	23.42
8	A	3041	2918	40.50
9	A	3022	2899	28.51
10	A	2690	2581	22.11
11	A	1549	1486	3.80
12	A	1538	1476	7.35
13	A	1537	1475	1.51
14	A	1533	1471	6.92
15	A	1519	1457	0.87
16	A	1444	1385	6.32
17	A	1442	1383	0.36
18	A	1395	1339	2.03
19	A	1343	1289	12.57
20	A	1323	1269	2.30
21	A	1288	1236	5.12
22	A	1193	1145	1.41
23	A	1133	1087	13.33
24	A	1127	1082	1.83
25	A	1038	996	0.11
26	A	1013	972	6.83
27	A	977	937	3.41
28	A	880	844	6.82
29	A	851	816	5.04
30	A	791	759	7.34
31	A	601	577	6.53
32	A	448	430	0.55
33	A	371	356	1.28
34	A	323	310	2.00
35	A	254	244	0.40
36	A	234	225	10.83
37	A	221	212	7.77
38	A	213	204	1.77
39	A	113	108	0.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.965	-1.222	-0.005
H2	1.180	-1.011	1.310
C3	1.231	1.564	-0.013
H4	1.422	1.606	1.067
H5	0.821	2.535	-0.320
C6	0.240	0.442	-0.347
H7	0.091	0.409	-1.434
C8	-1.124	0.652	0.335
H9	-1.442	1.683	0.124
H10	-0.990	0.585	1.423
C11	-2.218	-0.320	-0.118
H12	-2.388	-0.242	-1.199
H13	-1.942	-1.356	0.107
H14	-3.164	-0.098	0.388
H15	2.187	1.412	-0.522

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3490	2.7984	3.0585	3.7724	1.8466	2.3380	2.8263	3.7750	3.0211	3.3100	3.6917	2.9128	4.2977	2.9490
H2	1.3490		2.8949	2.6391	3.9183	2.3955	3.2757	3.0033	3.9417	2.6958	3.7494	4.4287	3.3638	4.5337	3.2000
C3	2.7984	2.8949		1.0969	1.0977	1.5341	2.1572	2.5491	2.6797	2.8207	3.9312	4.2151	4.3139	4.7158	1.0939
H4	3.0585	2.6391	1.0969		1.7733	2.1797	3.0751	2.8153	3.0161	2.6437	4.2846	4.8023	4.5837	4.9389	1.7743
H5	3.7724	3.9183	1.0977	1.7733		2.1723	2.5085	2.7849	2.4587	3.1813	4.1742	4.3338	4.7909	4.8279	1.7801
C6	1.8466	2.3955	1.5341	2.1797	2.1723		1.0972	1.5391	2.1434	2.1608	2.5833	2.8461	2.8636	3.5242	2.1824
H7	2.3380	3.2757	2.1572	3.0751	2.5085	1.0972		2.1588	2.5300	3.0597	2.7554	2.5737	3.1019	3.7642	2.4963
C8	2.8263	3.0033	2.5491	2.8153	2.7849	1.5391	2.1588		1.0998	1.0988	1.5315	2.1790	2.1796	2.1743	3.5034
H9	3.7750	3.9417	2.6797	3.0161	2.4587	2.1434	2.5300	1.0998		1.7599	2.1615	2.5201	3.0795	2.4907	3.6967
H10	3.0211	2.6958	2.8207	2.6437	3.1813	2.1608	3.0597	1.0988	1.7599		2.1677	3.0839	2.5305	2.5024	3.8165
C11	3.3100	3.7494	3.9312	4.2846	4.1742	2.5833	2.7554	1.5315	2.1615	2.1677		1.0970	1.0947	1.0959	4.7503
H12	3.6917	4.4287	4.2151	4.8023	4.3338	2.8461	2.5737	2.1790	2.5201	3.0839	1.0970		1.7727	1.7720	4.9119
H13	2.9128	3.3638	4.3139	4.5837	4.7909	2.8636	3.1019	2.1796	3.0795	2.5305	1.0947	1.7727		1.7761	5.0108
H14	4.2977	4.5337	4.7158	4.9389	4.8279	3.5242	3.7642	2.1743	2.4907	2.5024	1.0959	1.7720	1.7761		5.6341
H15	2.9490	3.2000	1.0939	1.7743	1.7801	2.1824	2.4963	3.5034	3.6967	3.8165	4.7503	4.9119	5.0108	5.6341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.403	S1	C6	H7	102.143
S1	C6	C8	112.869	H2	S1	C6	95.860
C3	C6	H7	108.999	C3	C6	C8	112.091
H4	C3	H5	107.811	H4	C3	C6	110.792
H4	C3	H15	108.170	H5	C3	C6	110.157
H5	C3	H15	108.629	C6	C3	H15	111.181
C6	C8	H9	107.459	C6	C8	H10	108.853
C6	C8	C11	114.559	H7	C6	C8	108.786
C8	C11	H12	110.910	C8	C11	H13	111.100
C8	C11	H14	110.596	H9	C8	H10	106.355
H9	C8	C11	109.363	H10	C8	C11	109.911
H12	C11	H13	107.960	H12	C11	H14	107.810
H13	C11	H14	108.343

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

using model chemistry: TPSSh/6-31G*

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	-0.098
2	H	0.098
3	C	-0.469
4	H	0.159
5	H	0.162
6	C	-0.277
7	H	0.191
8	C	-0.272
9	H	0.156
10	H	0.153
11	C	-0.482
12	H	0.154
13	H	0.186
14	H	0.158
15	H	0.181

	x	y	z	Total
	-0.622	1.679	0.536	1.868
CHELPG
AIM
ESP

	x	y	z
x	9.238	-0.470	0.203
y	-0.470	9.464	-0.159
z	0.203	-0.159	7.875

<r²>	189.213
(<r²>)^1/2	13.755

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

using model chemistry: TPSSh/6-31G*

States and conformations

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