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	hartrees
Energy at 0K	-323.695570
Energy at 298.15K	-323.704730
Nuclear repulsion energy	247.527797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3598	44.37
2	A	3647	3482	27.73
3	A	3170	3027	15.91
4	A	3164	3021	15.42
5	A	3078	2938	23.13
6	A	3077	2937	12.33
7	A	3013	2877	38.90
8	A	1887	1802	482.56
9	A	1630	1556	137.24
10	A	1526	1457	1.32
11	A	1502	1434	3.19
12	A	1485	1418	5.61
13	A	1434	1369	14.03
14	A	1405	1342	52.23
15	A	1361	1299	317.92
16	A	1310	1251	1.09
17	A	1184	1131	4.73
18	A	1171	1118	57.91
19	A	1130	1079	72.01
20	A	1102	1052	24.57
21	A	1005	960	11.28
22	A	875	835	11.17
23	A	835	797	0.72
24	A	791	755	30.86
25	A	582	555	23.01
26	A	559	534	6.80
27	A	535	511	66.49
28	A	392	374	83.40
29	A	378	361	47.26
30	A	257	245	0.40
31	A	217	207	2.43
32	A	116	111	0.77
33	A	90	86	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	2.544	-0.244	0.049
H2	2.687	-0.865	-0.838
H3	3.359	0.481	0.102
H4	2.589	-0.887	0.930
C5	1.214	0.470	-0.014
H6	1.061	1.091	0.876
H7	1.178	1.122	-0.899
O8	0.198	-0.519	-0.096
N9	-1.383	1.156	0.078
H10	-0.748	1.836	-0.299
H11	-2.360	1.367	-0.026
C12	-1.106	-0.185	-0.009
O13	-1.947	-1.041	0.028

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0915	1.0923	1.0914	1.5118	2.1608	2.1522	2.3665	4.1697	3.9097	5.1627	3.6516	4.5617
H2	1.0915		1.7741	1.7702	2.1525	3.0676	2.4959	2.6203	4.6359	4.4028	5.5781	3.9422	4.7181
H3	1.0923	1.7741		1.7745	2.1486	2.5006	2.4840	3.3211	4.7898	4.3429	5.7886	4.5162	5.5207
H4	1.0914	1.7702	1.7745		2.1510	2.5005	3.0616	2.6279	4.5478	4.4790	5.5218	3.8772	4.6279
C5	1.5118	2.1525	2.1486	2.1510		1.0962	1.0996	1.4198	2.6873	2.4068	3.6843	2.4108	3.5039
H6	2.1608	3.0676	2.5006	2.5005	1.0962		1.7799	2.0687	2.5716	2.2818	3.5484	2.6661	3.7830
H7	2.1522	2.4959	2.4840	3.0616	1.0996	1.7799		2.0728	2.7413	2.1398	3.6524	2.7785	3.9123
O8	2.3665	2.6203	3.3211	2.6279	1.4198	2.0687	2.0728		2.3101	2.5457	3.1787	1.3493	2.2117
N9	4.1697	4.6359	4.7898	4.5478	2.6873	2.5716	2.7413	2.3101		1.0037	1.0048	1.3728	2.2695
H10	3.9097	4.4028	4.3429	4.4790	2.4068	2.2818	2.1398	2.5457	1.0037		1.7014	2.0734	3.1344
H11	5.1627	5.5781	5.7886	5.5218	3.6843	3.5484	3.6524	3.1787	1.0048	1.7014		1.9951	2.4435
C12	3.6516	3.9422	4.5162	3.8772	2.4108	2.6661	2.7785	1.3493	1.3728	2.0734	1.9951		1.2003
O13	4.5617	4.7181	5.5207	4.6279	3.5039	3.7830	3.9123	2.2117	2.2695	3.1344	2.4435	1.2003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.893	C1	C5	H7	110.003
C1	C5	O8	107.612	H2	C1	H3	108.661
H2	C1	H4	108.374	H2	C1	C5	110.508
H3	C1	H4	108.701	H3	C1	C5	110.150
H4	C1	C5	110.391	C5	O8	C12	121.042
H6	C5	H7	108.308	H6	C5	O8	109.952
H7	C5	O8	110.076	O8	C12	N9	116.125
O8	C12	O13	120.210	N9	C12	O13	123.629
H10	N9	H11	115.794	H10	N9	C12	120.700
H11	N9	C12	113.190

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.457
2	H	0.165
3	H	0.148
4	H	0.167
5	C	-0.110
6	H	0.147
7	H	0.129
8	O	-0.261
9	N	-0.628
10	H	0.281
11	H	0.293
12	C	0.530
13	O	-0.402

	x	y	z	Total
	2.344	4.119	-0.599	4.777
CHELPG
AIM
ESP

	x	y	z
x	8.665	0.233	-0.080
y	0.233	6.979	-0.065
z	-0.080	-0.065	5.103

<r²>	189.788
(<r²>)^1/2	13.776

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)