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	hartrees
Energy at 0K	-323.663240
Energy at 298.15K	-323.672328
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3603	53.18
2	A	3632	3480	28.44
3	A	3173	3039	18.13
4	A	3165	3032	16.56
5	A	3091	2961	20.68
6	A	3078	2948	13.50
7	A	3031	2903	37.82
8	A	1845	1767	586.51
9	A	1615	1547	151.34
10	A	1500	1437	0.30
11	A	1477	1415	2.48
12	A	1458	1396	6.77
13	A	1418	1358	17.16
14	A	1386	1328	126.75
15	A	1348	1292	249.92
16	A	1294	1239	1.84
17	A	1168	1119	4.21
18	A	1160	1111	50.25
19	A	1128	1081	75.21
20	A	1087	1041	33.55
21	A	1005	963	17.53
22	A	871	834	10.41
23	A	830	795	0.45
24	A	776	743	22.62
25	A	574	550	20.42
26	A	557	534	7.02
27	A	531	509	41.25
28	A	382	366	1.30
29	A	317	304	144.94
30	A	253	242	0.58
31	A	218	209	3.09
32	A	116	111	1.08
33	A	95	91	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	2.546	-0.245	0.038
H2	2.682	-0.868	-0.851
H3	3.358	0.489	0.079
H4	2.606	-0.884	0.924
C5	1.218	0.466	-0.011
H6	1.069	1.086	0.883
H7	1.162	1.109	-0.903
O8	0.196	-0.529	-0.074
N9	-1.376	1.159	0.066
H10	-0.715	1.846	-0.255
H11	-2.351	1.390	-0.030
C12	-1.107	-0.183	-0.008
O13	-1.961	-1.035	0.021

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0940	1.0950	1.0940	1.5072	2.1605	2.1524	2.3689	4.1655	3.8847	5.1625	3.6538	4.5753
H2	1.0940		1.7780	1.7765	2.1518	3.0706	2.4944	2.6263	4.6279	4.3890	5.5768	3.9421	4.7271
H3	1.0950	1.7780		1.7782	2.1421	2.4987	2.4842	3.3244	4.7809	4.3061	5.7801	4.5160	5.5328
H4	1.0940	1.7765	1.7782		2.1504	2.4993	3.0650	2.6322	4.5571	4.4578	5.5363	3.8923	4.6579
C5	1.5072	2.1518	2.1421	2.1504		1.0981	1.1008	1.4270	2.6857	2.3874	3.6860	2.4137	3.5153
H6	2.1605	3.0706	2.4987	2.4993	1.0981		1.7885	2.0698	2.5786	2.2480	3.5521	2.6717	3.7974
H7	2.1524	2.4944	2.4842	3.0650	1.1008	1.7885		2.0737	2.7167	2.1182	3.6300	2.7598	3.8987
O8	2.3689	2.6263	3.3244	2.6322	1.4270	2.0698	2.0737		2.3109	2.5501	3.1892	1.3505	2.2180
N9	4.1655	4.6279	4.7809	4.5571	2.6857	2.5786	2.7167	2.3109		1.0055	1.0062	1.3703	2.2713
H10	3.8847	4.3890	4.3061	4.4578	2.3874	2.2480	2.1182	2.5501	1.0055		1.7125	2.0808	3.1510
H11	5.1625	5.5768	5.7801	5.5363	3.6860	3.5521	3.6300	3.1892	1.0062	1.7125		2.0049	2.4569
C12	3.6538	3.9421	4.5160	3.8923	2.4137	2.6717	2.7598	1.3505	1.3703	2.0808	2.0049		1.2068
O13	4.5753	4.7271	5.5328	4.6579	3.5153	3.7974	3.8987	2.2180	2.2713	3.1510	2.4569	1.2068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.074	C1	C5	H7	110.270
C1	C5	O8	107.646	H2	C1	H3	108.629
H2	C1	H4	108.570	H2	C1	C5	110.625
H3	C1	H4	108.653	H3	C1	C5	109.793
H4	C1	C5	110.517	C5	O8	C12	120.667
H6	C5	H7	108.853	H6	C5	O8	109.417
H7	C5	O8	109.561	O8	C12	N9	116.285
O8	C12	O13	120.195	N9	C12	O13	123.487
H10	N9	H11	116.698	H10	N9	C12	121.527
H11	N9	C12	114.181

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B1B95/aug-cc-pVDZ

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	C	0.415
2	H	-0.142
3	H	-0.129
4	H	-0.140
5	C	1.211
6	H	-0.415
7	H	-0.474
8	O	-0.532
9	N	0.074
10	H	-0.011
11	H	-0.075
12	C	0.741
13	O	-0.525

	x	y	z	Total
	2.665	4.395	-0.515	5.165
CHELPG
AIM
ESP

	x	y	z
x	10.110	0.253	-0.044
y	0.253	8.358	-0.011
z	-0.044	-0.011	6.326

<r²>	190.891
(<r²>)^1/2	13.816

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)