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	hartrees
Energy at 0K	-556.109310
Energy at 298.15K
HF Energy	-555.964175
Nuclear repulsion energy	219.861866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3139	41.10
2	A'	3106	3106	27.83
3	A'	3060	3060	41.73
4	A'	3058	3058	13.63
5	A'	3044	3044	19.50
6	A'	2514	2514	58.21
7	A'	1576	1576	6.68
8	A'	1562	1562	1.54
9	A'	1556	1556	1.48
10	A'	1545	1545	2.85
11	A'	1478	1478	2.58
12	A'	1431	1431	4.64
13	A'	1391	1391	12.40
14	A'	1309	1309	31.24
15	A'	1162	1162	3.59
16	A'	1095	1095	1.53
17	A'	1051	1051	1.28
18	A'	940	940	2.99
19	A'	826	826	3.60
20	A'	704	704	7.36
21	A'	397	397	1.32
22	A'	318	318	2.06
23	A'	153	153	2.24
24	A"	3172	3172	27.26
25	A"	3136	3136	56.04
26	A"	3106	3106	17.82
27	A"	3076	3076	5.90
28	A"	1563	1563	7.81
29	A"	1370	1370	0.10
30	A"	1352	1352	0.76
31	A"	1282	1282	0.39
32	A"	1112	1112	0.59
33	A"	964	964	2.09
34	A"	827	827	0.04
35	A"	769	769	4.96
36	A"	246	246	0.01
37	A"	168	168	22.35
38	A"	111	111	4.78
39	A"	94	94	4.09

Atom	x (Å)	y (Å)	z (Å)
S1	1.371	-1.924	0.000
C2	-0.285	-0.969	0.000
C3	0.000	0.534	0.000
C4	-1.297	1.369	0.000
C5	-1.024	2.882	0.000
H6	0.836	-3.192	0.000
H7	-0.845	-1.262	0.891
H8	-0.845	-1.262	-0.891
H9	0.600	0.794	-0.882
H10	0.600	0.794	0.882
H11	-1.899	1.103	0.880
H12	-1.899	1.103	-0.880
H13	-1.958	3.454	0.000
H14	-0.449	3.176	0.886
H15	-0.449	3.176	-0.886

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9120	2.8147	4.2379	5.3699	1.3771	2.4785	2.4785	2.9589	2.9589	4.5421	4.5421	6.3246	5.4869	5.4869
C2	1.9120		1.5305	2.5475	3.9219	2.4894	1.0923	1.0923	2.1610	2.1610	2.7701	2.7701	4.7287	4.2423	4.2423
C3	2.8147	1.5305		1.5423	2.5616	3.8190	2.1761	2.1761	1.0977	1.0977	2.1688	2.1688	3.5151	2.8224	2.8224
C4	4.2379	2.5475	1.5423		1.5384	5.0347	2.8143	2.8143	2.1699	2.1699	1.0988	1.0988	2.1873	2.1845	2.1845
C5	5.3699	3.9219	2.5616	1.5384		6.3528	4.2433	4.2433	2.7889	2.7889	2.1694	2.1694	1.0951	1.0961	1.0961
H6	1.3771	2.4894	3.8190	5.0347	6.3528		2.7096	2.7096	4.0889	4.0889	5.1673	5.1673	7.2090	6.5567	6.5567
H7	2.4785	1.0923	2.1761	2.8143	4.2433	2.7096		1.7829	3.0754	2.5130	2.5897	3.1379	4.9268	4.4561	4.7974
H8	2.4785	1.0923	2.1761	2.8143	4.2433	2.7096	1.7829		2.5130	3.0754	3.1379	2.5897	4.9268	4.7974	4.4561
H9	2.9589	2.1610	1.0977	2.1699	2.7889	4.0889	3.0754	2.5130		1.7631	3.0734	2.5181	3.7945	3.1466	2.6034
H10	2.9589	2.1610	1.0977	2.1699	2.7889	4.0889	2.5130	3.0754	1.7631		2.5181	3.0734	3.7945	2.6034	3.1466
H11	4.5421	2.7701	2.1688	1.0988	2.1694	5.1673	2.5897	3.1379	3.0734	2.5181		1.7610	2.5106	2.5297	3.0853
H12	4.5421	2.7701	2.1688	1.0988	2.1694	5.1673	3.1379	2.5897	2.5181	3.0734	1.7610		2.5106	3.0853	2.5297
H13	6.3246	4.7287	3.5151	2.1873	1.0951	7.2090	4.9268	4.9268	3.7945	3.7945	2.5106	2.5106		1.7718	1.7718
H14	5.4869	4.2423	2.8224	2.1845	1.0961	6.5567	4.4561	4.7974	3.1466	2.6034	2.5297	3.0853	1.7718		1.7715
H15	5.4869	4.2423	2.8224	2.1845	1.0961	6.5567	4.7974	4.4561	2.6034	3.1466	3.0853	2.5297	1.7718	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.196	S1	C2	H7	108.047
S1	C2	H8	108.047	C2	S1	H6	97.040
C2	C3	C4	112.000	C2	C3	H9	109.519
C2	C3	H10	109.519	C3	C2	H7	111.032
C3	C2	H8	111.032	C3	C4	C5	112.506
C3	C4	H11	109.254	C3	C4	H12	109.254
C4	C3	H9	109.406	C4	C3	H10	109.406
C4	C5	H13	111.197	C4	C5	H14	110.916
C4	C5	H15	110.916	C5	C4	H11	109.566
C5	C4	H12	109.566	H7	C2	H8	109.390
H9	C3	H10	106.855	H11	C4	H12	106.515
H13	C5	H14	107.925	H13	C5	H15	107.925
H14	C5	H15	107.820

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)