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	hartrees
Energy at 0K	-63.035167
Energy at 298.15K	-63.044210
Nuclear repulsion energy	136.425404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3692	3565	30.98
2	A	3576	3453	19.65
3	A	3146	3038	43.62
4	A	3131	3024	39.97
5	A	3083	2977	31.38
6	A	3060	2955	23.45
7	A	3013	2909	60.69
8	A	1824	1761	539.54
9	A	1637	1581	127.27
10	A	1520	1468	1.57
11	A	1496	1445	4.25
12	A	1482	1431	6.56
13	A	1431	1382	11.68
14	A	1395	1347	25.87
15	A	1327	1281	378.11
16	A	1298	1253	0.58
17	A	1164	1124	5.48
18	A	1143	1104	18.42
19	A	1087	1050	47.52
20	A	1086	1049	124.11
21	A	978	945	10.98
22	A	846	817	11.39
23	A	819	791	1.65
24	A	754	728	36.69
25	A	568	548	72.32
26	A	545	526	90.10
27	A	542	524	12.20
28	A	401	387	94.26
29	A	370	357	6.68
30	A	258	249	0.64
31	A	213	206	2.13
32	A	105	102	1.29
33	A	95	92	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	2.562	-0.238	0.043
H2	2.710	-0.839	-0.869
H3	3.377	0.504	0.116
H4	2.612	-0.908	0.917
C5	1.204	0.480	-0.001
H6	1.039	1.076	0.914
H7	1.154	1.151	-0.882
O8	0.182	-0.546	-0.107
N9	-1.449	1.140	0.101
H10	-0.834	1.827	-0.330
H11	-2.443	1.319	-0.024
C12	-1.144	-0.224	-0.010
O13	-1.992	-1.104	0.028

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1023	1.1045	1.1022	1.5366	2.1923	2.1830	2.4040	4.2415	3.9921	5.2423	3.7060	4.6358
H2	1.1023		1.7940	1.7901	2.1821	3.1050	2.5256	2.6561	4.7068	4.4674	5.6504	3.9958	4.7943
H3	1.1045	1.7940		1.7941	2.1759	2.5359	2.5206	3.3699	4.8676	4.4364	5.8786	4.5803	5.6054
H4	1.1022	1.7901	1.7941		2.1797	2.5323	3.0982	2.6614	4.6211	4.5729	5.6041	3.9286	4.6937
C5	1.5366	2.1821	2.1759	2.1797		1.1044	1.1086	1.4521	2.7359	2.4652	3.7429	2.4511	3.5676
H6	2.1923	3.1050	2.5359	2.5323	1.1044		1.8014	2.0996	2.6183	2.3706	3.6146	2.7032	3.8376
H7	2.1830	2.5256	2.5206	3.0982	1.1086	1.8014		2.1035	2.7826	2.1716	3.7021	2.8160	3.9765
O8	2.4040	2.6561	3.3699	2.6614	1.4521	2.0996	2.1035		2.3555	2.5914	3.2221	1.3682	2.2492
N9	4.2415	4.7068	4.8676	4.6211	2.7359	2.6183	2.7826	2.3555		1.0176	1.0180	1.4019	2.3101
H10	3.9921	4.4674	4.4364	4.5729	2.4652	2.3706	2.1716	2.5914	1.0176		1.7146	2.0984	3.1719
H11	5.2423	5.6504	5.8786	5.6041	3.7429	3.6146	3.7021	3.2221	1.0180	1.7146		2.0176	2.4659
C12	3.7060	3.9958	4.5803	3.9286	2.4511	2.7032	2.8160	1.3682	1.4019	2.0984	2.0176		1.2234
O13	4.6358	4.7943	5.6054	4.6937	3.5676	3.8376	3.9765	2.2492	2.3101	3.1719	2.4659	1.2234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.163	C1	C5	H7	110.185
C1	C5	O8	107.068	H2	C1	H3	108.773
H2	C1	H4	108.584	H2	C1	C5	110.480
H3	C1	H4	108.793	H3	C1	C5	109.868
H4	C1	C5	110.299	C5	O8	C12	120.675
H6	C5	H7	108.984	H6	C5	O8	109.682
H7	C5	O8	109.737	O8	C12	N9	116.491
O8	C12	O13	120.318	N9	C12	O13	123.132
H10	N9	H11	114.770	H10	N9	C12	119.449
H11	N9	C12	111.995

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/CEP-31G*

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	-0.306
2	H	0.158
3	H	0.143
4	H	0.162
5	C	-0.305
6	H	0.168
7	H	0.134
8	O	-0.081
9	N	-0.420
10	H	0.319
11	H	0.334
12	C	-0.186
13	O	-0.120

	x	y	z	Total
	2.561	4.618	-0.756	5.334
CHELPG
AIM
ESP

	x	y	z
x	8.771	0.322	-0.093
y	0.322	6.857	-0.021
z	-0.093	-0.021	4.848

<r²>	158.581
(<r²>)^1/2	12.593

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)