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	hartrees
Energy at 0K	-556.700569
Energy at 298.15K
HF Energy	-556.700569
Nuclear repulsion energy	222.223196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	2987	48.59
2	A'	3053	2950	44.67
3	A'	3028	2926	50.49
4	A'	3023	2921	13.70
5	A'	3012	2911	13.32
6	A'	2615	2527	19.72
7	A'	1529	1477	8.01
8	A'	1516	1465	1.88
9	A'	1504	1454	0.94
10	A'	1502	1451	1.68
11	A'	1429	1381	2.99
12	A'	1405	1358	5.66
13	A'	1353	1308	14.68
14	A'	1275	1232	29.07
15	A'	1138	1100	2.61
16	A'	1067	1031	0.87
17	A'	1034	999	0.36
18	A'	930	898	2.56
19	A'	849	821	1.15
20	A'	731	706	4.92
21	A'	391	378	0.82
22	A'	318	308	0.94
23	A'	153	148	1.45
24	A"	3104	3000	45.80
25	A"	3088	2984	55.77
26	A"	3058	2955	15.50
27	A"	3033	2931	3.70
28	A"	1519	1468	9.03
29	A"	1350	1304	0.15
30	A"	1324	1280	1.38
31	A"	1241	1199	1.12
32	A"	1093	1056	3.09
33	A"	938	906	3.25
34	A"	801	774	0.41
35	A"	745	720	4.85
36	A"	247	239	0.02
37	A"	184	178	18.73
38	A"	111	107	1.94
39	A"	94	91	3.53

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.868	0.000
C2	-0.236	-0.984	0.000
C3	0.000	0.525	0.000
C4	-1.310	1.323	0.000
C5	-1.084	2.837	0.000
H6	0.884	-3.123	0.000
H7	-0.800	-1.282	0.886
H8	-0.800	-1.282	-0.886
H9	0.596	0.800	-0.878
H10	0.596	0.800	0.878
H11	-1.907	1.043	0.876
H12	-1.907	1.043	-0.876
H13	-2.032	3.381	0.000
H14	-0.521	3.156	0.882
H15	-0.521	3.156	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8479	2.7657	4.1780	5.3143	1.3521	2.4310	2.4310	2.9176	2.9176	4.4821	4.4821	6.2644	5.4459	5.4459
C2	1.8479		1.5273	2.5451	3.9141	2.4143	1.0918	1.0918	2.1554	2.1554	2.7692	2.7692	4.7203	4.2427	4.2427
C3	2.7657	1.5273		1.5339	2.5536	3.7534	2.1655	2.1655	1.0962	1.0962	2.1615	2.1615	3.5054	2.8236	2.8236
C4	4.1780	2.5451	1.5339		1.5304	4.9580	2.7987	2.7987	2.1628	2.1628	1.0968	1.0968	2.1809	2.1816	2.1816
C5	5.3143	3.9141	2.5536	1.5304		6.2764	4.2227	4.2227	2.7828	2.7828	2.1596	2.1596	1.0933	1.0943	1.0943
H6	1.3521	2.4143	3.7534	4.9580	6.2764		2.6476	2.6476	4.0301	4.0301	5.0902	5.0902	7.1279	6.4944	6.4944
H7	2.4310	1.0918	2.1655	2.7987	4.2227	2.6476		1.7727	3.0650	2.5065	2.5749	3.1203	4.9038	4.4466	4.7854
H8	2.4310	1.0918	2.1655	2.7987	4.2227	2.6476	1.7727		2.5065	3.0650	3.1203	2.5749	4.9038	4.7854	4.4466
H9	2.9176	2.1554	1.0962	2.1628	2.7828	4.0301	3.0650	2.5065		1.7553	3.0662	2.5151	3.7872	3.1459	2.6076
H10	2.9176	2.1554	1.0962	2.1628	2.7828	4.0301	2.5065	3.0650	1.7553		2.5151	3.0662	3.7872	2.6076	3.1459
H11	4.4821	2.7692	2.1615	1.0968	2.1596	5.0902	2.5749	3.1203	3.0662	2.5151		1.7522	2.5001	2.5272	3.0788
H12	4.4821	2.7692	2.1615	1.0968	2.1596	5.0902	3.1203	2.5749	2.5151	3.0662	1.7522		2.5001	3.0788	2.5272
H13	6.2644	4.7203	3.5054	2.1809	1.0933	7.1279	4.9038	4.9038	3.7872	3.7872	2.5001	2.5001		1.7647	1.7647
H14	5.4459	4.2427	2.8236	2.1816	1.0943	6.4944	4.4466	4.7854	3.1459	2.6076	2.5272	3.0788	1.7647		1.7646
H15	5.4459	4.2427	2.8236	2.1816	1.0943	6.4944	4.7854	4.4466	2.6076	3.1459	3.0788	2.5272	1.7647	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.689	S1	C2	H7	108.845
S1	C2	H8	108.845	C2	S1	H6	96.735
C2	C3	C4	112.483	C2	C3	H9	109.384
C2	C3	H10	109.384	C3	C2	H7	110.437
C3	C2	H8	110.437	C3	C4	C5	112.887
C3	C4	H11	109.377	C3	C4	H12	109.377
C4	C3	H9	109.511	C4	C3	H10	109.511
C4	C5	H13	111.359	C4	C5	H14	111.361
C4	C5	H15	111.361	C5	C4	H11	109.467
C5	C4	H12	109.467	H7	C2	H8	108.546
H9	C3	H10	106.383	H11	C4	H12	106.034
H13	C5	H14	107.541	H13	C5	H15	107.541
H14	C5	H15	107.470

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.107
2	C	-0.547
3	C	-0.413
4	C	-0.392
5	C	-0.612
6	H	0.138
7	H	0.237
8	H	0.237
9	H	0.218
10	H	0.218
11	H	0.201
12	H	0.201
13	H	0.210
14	H	0.206
15	H	0.206

	x	y	z	Total
	-1.878	0.250	0.000	1.894
CHELPG
AIM
ESP

	x	y	z
x	9.745	-1.568	0.000
y	-1.568	11.332	0.000
z	0.000	0.000	7.438

<r²>	265.650
(<r²>)^1/2	16.299

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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