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	hartrees
Energy at 0K	-323.775604
Energy at 298.15K	-323.784634
Nuclear repulsion energy	245.347657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3730	3597	49.64
2	A	3606	3477	29.40
3	A	3139	3027	21.78
4	A	3127	3015	20.77
5	A	3066	2956	24.22
6	A	3054	2944	16.39
7	A	3007	2900	41.02
8	A	1817	1752	594.18
9	A	1631	1573	133.69
10	A	1525	1471	1.84
11	A	1506	1452	5.05
12	A	1489	1435	7.76
13	A	1432	1381	7.67
14	A	1406	1356	29.32
15	A	1335	1287	407.86
16	A	1304	1257	1.31
17	A	1176	1134	4.94
18	A	1149	1108	21.20
19	A	1098	1058	68.48
20	A	1085	1046	95.62
21	A	987	952	13.58
22	A	855	824	10.91
23	A	836	807	0.62
24	A	761	734	25.76
25	A	572	551	14.04
26	A	551	531	4.68
27	A	526	507	62.31
28	A	379	366	9.15
29	A	349	336	157.67
30	A	256	247	0.39
31	A	213	206	2.84
32	A	103	100	1.19
33	A	89	85	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	2.569	-0.248	0.033
H2	2.699	-0.854	-0.869
H3	3.389	0.476	0.089
H4	2.626	-0.908	0.903
C5	1.238	0.481	0.002
H6	1.098	1.082	0.908
H7	1.187	1.142	-0.876
O8	0.201	-0.515	-0.081
N9	-1.414	1.159	0.061
H10	-0.772	1.864	-0.263
H11	-2.397	1.371	-0.027
C12	-1.117	-0.185	-0.010
O13	-1.960	-1.057	0.025

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0935	1.0950	1.0935	1.5183	2.1683	2.1610	2.3861	4.2251	3.9643	5.2241	3.6869	4.6014
H2	1.0935		1.7775	1.7744	2.1617	3.0770	2.5036	2.6414	4.6728	4.4499	5.6238	3.9679	4.7488
H3	1.0950	1.7775		1.7776	2.1525	2.5075	2.4949	3.3426	4.8517	4.4006	5.8559	4.5549	5.5648
H4	1.0935	1.7744	1.7776		2.1601	2.5082	3.0717	2.6459	4.6152	4.5373	5.5932	3.9191	4.6715
C5	1.5183	2.1617	2.1525	2.1601		1.0968	1.0996	1.4402	2.7384	2.4544	3.7426	2.4473	3.5491
H6	2.1683	3.0770	2.5075	2.5082	1.0968		1.7876	2.0814	2.6525	2.3414	3.6297	2.7118	3.8351
H7	2.1610	2.5036	2.4949	3.0717	1.0996	1.7876		2.0850	2.7647	2.1756	3.6897	2.7956	3.9431
O8	2.3861	2.6414	3.3426	2.6459	1.4402	2.0814	2.0850		2.3302	2.5768	3.2106	1.3599	2.2307
N9	4.2251	4.6728	4.8517	4.6152	2.7384	2.6525	2.7647	2.3302		1.0080	1.0092	1.3786	2.2822
H10	3.9643	4.4499	4.4006	4.5373	2.4544	2.3414	2.1756	2.5768	1.0080		1.7146	2.0939	3.1669
H11	5.2241	5.6238	5.8559	5.5932	3.7426	3.6297	3.6897	3.2106	1.0092	1.7146		2.0155	2.4675
C12	3.6869	3.9679	4.5549	3.9191	2.4473	2.7118	2.7956	1.3599	1.3786	2.0939	2.0155		1.2135
O13	4.6014	4.7488	5.5648	4.6715	3.5491	3.8351	3.9431	2.2307	2.2822	3.1669	2.4675	1.2135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.991	C1	C5	H7	110.247
C1	C5	O8	107.489	H2	C1	H3	108.621
H2	C1	H4	108.459	H2	C1	C5	110.668
H3	C1	H4	108.640	H3	C1	C5	109.853
H4	C1	C5	110.543	C5	O8	C12	121.827
H6	C5	H7	108.954	H6	C5	O8	109.510
H7	C5	O8	109.630	O8	C12	N9	116.619
O8	C12	O13	120.078	N9	C12	O13	123.270
H10	N9	H11	116.423	H10	N9	C12	121.883
H11	N9	C12	114.259

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.611	-0.381
2	H	0.170	0.120
3	H	0.148	0.076
4	H	0.172	0.125
5	C	0.034	0.475
6	H	0.152	-0.018
7	H	0.127	-0.039
8	O	-0.377	-0.525
9	N	-0.603	-0.903
10	H	0.285	0.349
11	H	0.327	0.391
12	C	0.689	0.939
13	O	-0.512	-0.609

	x	y	z	Total
	2.687	4.656	-0.542	5.403
CHELPG
AIM
ESP	2.688	4.609	-0.569	5.366

	x	y	z
x	9.515	0.367	-0.058
y	0.367	7.952	-0.009
z	-0.058	-0.009	5.900

<r²>	194.317
(<r²>)^1/2	13.940

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)