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	hartrees
Energy at 0K	-323.893984
Energy at 298.15K	-323.903024
HF Energy	-323.893984
Nuclear repulsion energy	246.379921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3580	46.57
2	A	3603	3468	28.26
3	A	3122	3005	21.62
4	A	3112	2995	19.50
5	A	3047	2933	21.81
6	A	3045	2931	14.42
7	A	2996	2884	38.52
8	A	1814	1746	551.84
9	A	1626	1565	122.34
10	A	1523	1466	1.64
11	A	1502	1446	3.62
12	A	1485	1430	6.43
13	A	1427	1374	5.50
14	A	1409	1357	17.84
15	A	1330	1280	375.50
16	A	1309	1260	2.76
17	A	1178	1134	4.25
18	A	1151	1108	19.03
19	A	1098	1057	56.27
20	A	1082	1042	115.96
21	A	986	949	15.90
22	A	856	824	11.86
23	A	838	807	0.59
24	A	774	745	22.03
25	A	578	556	13.38
26	A	554	534	3.61
27	A	523	503	44.48
28	A	380	365	2.22
29	A	334	321	155.68
30	A	255	246	0.32
31	A	215	207	3.00
32	A	106	102	1.06
33	A	88	85	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	2.570	-0.243	0.036
H2	2.704	-0.830	-0.871
H3	3.390	0.473	0.111
H4	2.617	-0.916	0.891
C5	1.241	0.484	0.009
H6	1.092	1.067	0.920
H7	1.199	1.162	-0.851
O8	0.203	-0.503	-0.105
N9	-1.434	1.153	0.072
H10	-0.828	1.835	-0.351
H11	-2.419	1.329	-0.041
C12	-1.114	-0.186	0.008
O13	-1.940	-1.062	0.026

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0893	1.0908	1.0891	1.5150	2.1637	2.1541	2.3857	4.2400	4.0017	5.2308	3.6845	4.5840
H2	1.0893		1.7697	1.7670	2.1548	3.0672	2.4968	2.6368	4.6845	4.4553	5.6209	3.9708	4.7363
H3	1.0908	1.7697		1.7701	2.1511	2.5076	2.4899	3.3401	4.8714	4.4565	5.8731	4.5530	5.5474
H4	1.0891	1.7670	1.7701		2.1524	2.5020	3.0601	2.6446	4.6217	4.5803	5.5917	3.9034	4.6413
C5	1.5150	2.1548	2.1511	2.1524		1.0917	1.0958	1.4374	2.7578	2.4970	3.7562	2.4488	3.5375
H6	2.1637	3.0672	2.5076	2.5020	1.0917		1.7767	2.0752	2.6654	2.4270	3.6489	2.6962	3.8114
H7	2.1541	2.4968	2.4899	3.0601	1.0958	1.7767		2.0790	2.7902	2.1939	3.7112	2.8120	3.9465
O8	2.3857	2.6368	3.3401	2.6446	1.4374	2.0752	2.0790		2.3346	2.5666	3.1985	1.3590	2.2186
N9	4.2400	4.6845	4.8714	4.6217	2.7578	2.6654	2.7902	2.3346		1.0053	1.0069	1.3781	2.2726
H10	4.0017	4.4553	4.4565	4.5803	2.4970	2.4270	2.1939	2.5666	1.0053		1.6974	2.0723	3.1258
H11	5.2308	5.6209	5.8731	5.5917	3.7562	3.6489	3.7112	3.1985	1.0069	1.6974		1.9999	2.4393
C12	3.6845	3.9708	4.5530	3.9034	2.4488	2.6962	2.8120	1.3590	1.3781	2.0723	1.9999		1.2042
O13	4.5840	4.7363	5.5474	4.6413	3.5375	3.8114	3.9465	2.2186	2.2726	3.1258	2.4393	1.2042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.172	C1	C5	H7	110.154
C1	C5	O8	107.782	H2	C1	H3	108.537
H2	C1	H4	108.414	H2	C1	C5	110.604
H3	C1	H4	108.584	H3	C1	C5	110.220
H4	C1	C5	110.418	C5	O8	C12	122.236
H6	C5	H7	108.629	H6	C5	O8	109.519
H7	C5	O8	109.570	O8	C12	N9	117.064
O8	C12	O13	119.775	N9	C12	O13	123.151
H10	N9	H11	115.038	H10	N9	C12	119.982
H11	N9	C12	113.053

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/Def2TZVPP

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	-0.248
2	H	0.094
3	H	0.076
4	H	0.096
5	C	-0.007
6	H	0.104
7	H	0.080
8	O	-0.238
9	N	-0.296
10	H	0.150
11	H	0.180
12	C	0.339
13	O	-0.332

	x	y	z	Total
	2.550	4.427	-0.492	5.133
CHELPG
AIM
ESP

	x	y	z
x	9.696	0.277	-0.040
y	0.277	7.911	-0.033
z	-0.040	-0.033	5.901

<r²>	192.802
(<r²>)^1/2	13.885

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)