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	hartrees
Energy at 0K	-323.450721
Energy at 298.15K	-323.459711
Nuclear repulsion energy	244.857047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3586	25.72
2	A	3508	3471	9.57
3	A	3068	3036	25.44
4	A	3060	3028	23.58
5	A	2986	2954	17.59
6	A	2978	2947	29.22
7	A	2916	2886	49.81
8	A	1801	1782	453.12
9	A	1615	1598	124.18
10	A	1488	1473	1.15
11	A	1469	1454	5.53
12	A	1452	1437	8.82
13	A	1388	1374	6.00
14	A	1364	1349	25.92
15	A	1291	1278	310.69
16	A	1276	1263	16.06
17	A	1145	1133	4.77
18	A	1125	1113	10.14
19	A	1070	1058	14.74
20	A	1050	1039	152.36
21	A	962	952	30.91
22	A	831	823	15.04
23	A	819	811	1.82
24	A	741	733	24.02
25	A	558	552	21.49
26	A	535	530	3.28
27	A	523	518	71.90
28	A	380	376	77.29
29	A	363	359	73.06
30	A	260	257	0.39
31	A	211	209	2.69
32	A	113	112	0.74
33	A	89	88	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.566	-0.246	0.051
H2	2.714	-0.872	-0.841
H3	3.391	0.480	0.109
H4	2.609	-0.895	0.937
C5	1.233	0.474	-0.015
H6	1.073	1.098	0.882
H7	1.195	1.128	-0.909
O8	0.203	-0.531	-0.100
N9	-1.392	1.170	0.078
H10	-0.749	1.859	-0.301
H11	-2.376	1.397	-0.017
C12	-1.123	-0.185	-0.011
O13	-1.974	-1.049	0.031

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0995	1.1009	1.0993	1.5165	2.1738	2.1651	2.3846	4.2034	3.9422	5.2082	3.6899	4.6096
H2	1.0995		1.7851	1.7815	2.1650	3.0889	2.5119	2.6402	4.6767	4.4429	5.6333	3.9855	4.7713
H3	1.1009	1.7851		1.7854	2.1622	2.5209	2.5057	3.3512	4.8327	4.3829	5.8411	4.5647	5.5788
H4	1.0993	1.7815	1.7854		2.1626	2.5169	3.0824	2.6458	4.5842	4.5161	5.5695	3.9162	4.6742
C5	1.5165	2.1650	2.1622	2.1626		1.1045	1.1082	1.4413	2.7168	2.4343	3.7248	2.4462	3.5496
H6	2.1738	3.0889	2.5209	2.5169	1.1045		1.7958	2.0915	2.5937	2.3017	3.5768	2.6956	3.8226
H7	2.1651	2.5119	2.5057	3.0824	1.1082	1.7958		2.0955	2.7690	2.1642	3.6908	2.8116	3.9576
O8	2.3846	2.6402	3.3512	2.6458	1.4413	2.0915	2.0955		2.3388	2.5802	3.2211	1.3734	2.2410
N9	4.2034	4.6767	4.8327	4.5842	2.7168	2.5937	2.7690	2.3388		1.0149	1.0145	1.3848	2.2948
H10	3.9422	4.4429	4.3829	4.5161	2.4343	2.3017	2.1642	2.5802	1.0149		1.7151	2.0979	3.1723
H11	5.2082	5.6333	5.8411	5.5695	3.7248	3.5768	3.6908	3.2211	1.0145	1.7151		2.0180	2.4791
C12	3.6899	3.9855	4.5647	3.9162	2.4462	2.6956	2.8116	1.3734	1.3848	2.0979	2.0180		1.2128
O13	4.6096	4.7713	5.5788	4.6742	3.5496	3.8226	3.9576	2.2410	2.2948	3.1723	2.4791	1.2128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.090	C1	C5	H7	110.182
C1	C5	O8	107.424	H2	C1	H3	108.449
H2	C1	H4	108.236	H2	C1	C5	110.696
H3	C1	H4	108.480	H3	C1	C5	110.390
H4	C1	C5	110.514	C5	O8	C12	120.685
H6	C5	H7	108.500	H6	C5	O8	109.777
H7	C5	O8	109.864	O8	C12	N9	115.976
O8	C12	O13	119.991	N9	C12	O13	123.984
H10	N9	H11	115.367	H10	N9	C12	121.139
H11	N9	C12	113.617

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: PBEPBE/6-311G*

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	-0.644
2	H	0.233
3	H	0.217
4	H	0.235
5	C	-0.297
6	H	0.221
7	H	0.200
8	O	-0.261
9	N	-0.755
10	H	0.344
11	H	0.352
12	C	0.482
13	O	-0.327

	x	y	z	Total
	2.194	4.244	-0.638	4.820
CHELPG
AIM
ESP

	x	y	z
x	9.349	0.267	-0.093
y	0.267	7.383	-0.076
z	-0.093	-0.076	5.233

<r²>	193.877
(<r²>)^1/2	13.924

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)