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	hartrees
Energy at 0K	-553.498637
Energy at 298.15K
HF Energy	-553.335164
Nuclear repulsion energy	221.858577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3141	31.35
2	A'	3097	3097	31.01
3	A'	3077	3077	22.85
4	A'	3072	3072	14.31
5	A'	3067	3067	7.37
6	A'	2729	2729	17.73
7	A'	1593	1593	6.83
8	A'	1581	1581	3.08
9	A'	1571	1571	0.49
10	A'	1562	1562	4.06
11	A'	1483	1483	3.72
12	A'	1423	1423	3.08
13	A'	1393	1393	10.52
14	A'	1320	1320	19.33
15	A'	1160	1160	5.17
16	A'	1061	1061	2.38
17	A'	1025	1025	1.44
18	A'	943	943	2.08
19	A'	861	861	0.82
20	A'	743	743	3.67
21	A'	401	401	0.99
22	A'	327	327	1.01
23	A'	158	158	1.47
24	A"	3154	3154	43.49
25	A"	3142	3142	26.20
26	A"	3118	3118	3.84
27	A"	3095	3095	1.58
28	A"	1588	1588	8.14
29	A"	1391	1391	0.12
30	A"	1370	1370	0.71
31	A"	1286	1286	0.76
32	A"	1135	1135	0.52
33	A"	975	975	2.57
34	A"	830	830	0.02
35	A"	768	768	5.97
36	A"	253	253	0.04
37	A"	202	202	20.59
38	A"	118	118	2.81
39	A"	100	100	2.07

Atom	x (Å)	y (Å)	z (Å)
S1	1.411	-1.849	0.000
C2	-0.224	-0.997	0.000
C3	0.000	0.530	0.000
C4	-1.339	1.301	0.000
C5	-1.118	2.829	0.000
H6	0.937	-3.105	0.000
H7	-0.787	-1.288	0.890
H8	-0.787	-1.288	-0.890
H9	0.582	0.811	-0.885
H10	0.582	0.811	0.885
H11	-1.920	1.013	0.883
H12	-1.920	1.013	-0.883
H13	-2.073	3.363	0.000
H14	-0.554	3.134	0.887
H15	-0.554	3.134	-0.887

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8435	2.7655	4.1810	5.3179	1.3430	2.4365	2.4365	2.9228	2.9228	4.4795	4.4795	6.2686	5.4291	5.4291
C2	1.8435		1.5433	2.5541	3.9296	2.4069	1.0923	1.0923	2.1682	2.1682	2.7745	2.7745	4.7357	4.2383	4.2383
C3	2.7655	1.5433		1.5449	2.5570	3.7540	2.1712	2.1712	1.0956	1.0956	2.1682	2.1682	3.5103	2.8064	2.8064
C4	4.1810	2.5541	1.5449		1.5443	4.9594	2.7924	2.7924	2.1707	2.1707	1.0960	1.0960	2.1886	2.1825	2.1825
C5	5.3179	3.9296	2.5570	1.5443		6.2806	4.2252	4.2252	2.7833	2.7833	2.1733	2.1733	1.0937	1.0942	1.0942
H6	1.3430	2.4069	3.7540	4.9594	6.2806		2.6586	2.6586	4.0306	4.0306	5.0899	5.0899	7.1342	6.4762	6.4762
H7	2.4365	1.0923	2.1712	2.7924	4.2252	2.6586		1.7801	3.0702	2.5054	2.5648	3.1181	4.9063	4.4280	4.7711
H8	2.4365	1.0923	2.1712	2.7924	4.2252	2.6586	1.7801		2.5054	3.0702	3.1181	2.5648	4.9063	4.7711	4.4280
H9	2.9228	2.1682	1.0956	2.1707	2.7833	4.0306	3.0702	2.5054		1.7692	3.0704	2.5104	3.7872	3.1345	2.5861
H10	2.9228	2.1682	1.0956	2.1707	2.7833	4.0306	2.5054	3.0702	1.7692		2.5104	3.0704	3.7872	2.5861	3.1345
H11	4.4795	2.7745	2.1682	1.0960	2.1733	5.0899	2.5648	3.1181	3.0704	2.5104		1.7666	2.5149	2.5233	3.0821
H12	4.4795	2.7745	2.1682	1.0960	2.1733	5.0899	3.1181	2.5648	2.5104	3.0704	1.7666		2.5149	3.0821	2.5233
H13	6.2686	4.7357	3.5103	2.1886	1.0937	7.1342	4.9063	4.9063	3.7872	3.7872	2.5149	2.5149		1.7738	1.7738
H14	5.4291	4.2383	2.8064	2.1825	1.0942	6.4762	4.4280	4.7711	3.1345	2.5861	2.5233	3.0821	1.7738		1.7732
H15	5.4291	4.2383	2.8064	2.1825	1.0942	6.4762	4.7711	4.4280	2.5861	3.1345	3.0821	2.5233	1.7738	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.161	S1	C2	H7	109.511
S1	C2	H8	109.511	C2	S1	H6	96.857
C2	C3	C4	111.597	C2	C3	H9	109.329
C2	C3	H10	109.329	C3	C2	H7	109.749
C3	C2	H8	109.749	C3	C4	C5	111.729
C3	C4	H11	109.186	C3	C4	H12	109.186
C4	C3	H9	109.406	C4	C3	H10	109.406
C4	C5	H13	110.965	C4	C5	H14	110.449
C4	C5	H15	110.449	C5	C4	H11	109.624
C5	C4	H12	109.624	H7	C2	H8	109.146
H9	C3	H10	107.690	H11	C4	H12	107.390
H13	C5	H14	108.325	H13	C5	H15	108.325
H14	C5	H15	108.240

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

using model chemistry: B2PLYP/3-21G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	-0.073
2	C	-0.521
3	C	-0.385
4	C	-0.378
5	C	-0.546
6	H	0.119
7	H	0.216
8	H	0.216
9	H	0.205
10	H	0.205
11	H	0.189
12	H	0.189
13	H	0.188
14	H	0.188
15	H	0.188

	x	y	z	Total
	-1.806	0.194	0.000	1.816
CHELPG
AIM
ESP

	x	y	z
x	8.301	-1.366	0.000
y	-1.366	9.770	0.000
z	0.000	0.000	6.556

<r²>	265.510
(<r²>)^1/2	16.294

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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