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	hartrees
Energy at 0K	-323.528406
Energy at 298.15K	-323.520408
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3695	3548	32.63
2	A	3585	3442	20.78
3	A	3148	3023	23.60
4	A	3137	3012	23.09
5	A	3075	2953	25.97
6	A	3066	2944	14.86
7	A	3008	2889	46.17
8	A	1864	1790	467.78
9	A	1659	1593	121.95
10	A	1552	1490	1.63
11	A	1530	1469	4.22
12	A	1514	1454	5.34
13	A	1451	1394	6.88
14	A	1425	1368	19.72
15	A	1348	1295	369.62
16	A	1318	1266	2.89
17	A	1191	1143	5.14
18	A	1164	1118	20.09
19	A	1108	1064	64.26
20	A	1106	1062	100.83
21	A	994	954	13.16
22	A	862	828	13.38
23	A	843	810	0.88
24	A	767	737	43.82
25	A	578	555	49.90
26	A	555	533	39.67
27	A	551	529	55.02
28	A	414	398	109.88
29	A	379	364	7.00
30	A	264	253	0.63
31	A	216	208	2.03
32	A	109	104	1.41
33	A	89	86	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	2.562	-0.248	0.053
H2	2.711	-0.850	-0.849
H3	3.383	0.473	0.131
H4	2.597	-0.913	0.921
C5	1.231	0.480	-0.005
H6	1.067	1.079	0.899
H7	1.202	1.151	-0.877
O8	0.202	-0.515	-0.120
N9	-1.402	1.163	0.081
H10	-0.788	1.844	-0.343
H11	-2.389	1.362	-0.011
C12	-1.115	-0.187	-0.013
O13	-1.956	-1.055	0.039

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0941	1.0954	1.0940	1.5187	2.1711	2.1615	2.3817	4.2084	3.9696	5.2071	3.6786	4.5902
H2	1.0941		1.7783	1.7745	2.1613	3.0787	2.5060	2.6342	4.6726	4.4445	5.6217	3.9720	4.7554
H3	1.0954	1.7783		1.7788	2.1564	2.5139	2.4962	3.3403	4.8350	4.4158	5.8417	4.5485	5.5545
H4	1.0940	1.7745	1.7788		2.1594	2.5118	3.0720	2.6413	4.5835	4.5447	5.5592	3.8957	4.6400
C5	1.5187	2.1613	2.1564	2.1594		1.0969	1.1008	1.4355	2.7217	2.4597	3.7258	2.4389	3.5377
H6	2.1711	3.0787	2.5139	2.5118	1.0969		1.7826	2.0801	2.6032	2.3600	3.5854	2.6828	3.7996
H7	2.1615	2.5060	2.4962	3.0720	1.1008	1.7826		2.0852	2.7750	2.1739	3.6999	2.8119	3.9599
O8	2.3817	2.6342	3.3403	2.6413	1.4355	2.0801	2.0852		2.3297	2.5674	3.2012	1.3614	2.2305
N9	4.2084	4.6726	4.8350	4.5835	2.7217	2.6032	2.7750	2.3297		1.0103	1.0108	1.3831	2.2862
H10	3.9696	4.4445	4.4158	4.5447	2.4597	2.3600	2.1739	2.5674	1.0103		1.7042	2.0833	3.1485
H11	5.2071	5.6217	5.8417	5.5592	3.7258	3.5854	3.6999	3.2012	1.0108	1.7042		2.0059	2.4563
C12	3.6786	3.9720	4.5485	3.8957	2.4389	2.6828	2.8119	1.3614	1.3831	2.0833	2.0059		1.2098
O13	4.5902	4.7554	5.5545	4.6400	3.5377	3.7996	3.9599	2.2305	2.2862	3.1485	2.4563	1.2098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.186	C1	C5	H7	110.189
C1	C5	O8	107.421	H2	C1	H3	108.621
H2	C1	H4	108.384	H2	C1	C5	110.570
H3	C1	H4	108.671	H3	C1	C5	110.108
H4	C1	C5	110.429	C5	O8	C12	121.360
H6	C5	H7	108.416	H6	C5	O8	109.728
H7	C5	O8	109.898	O8	C12	N9	116.173
O8	C12	O13	120.228	N9	C12	O13	123.555
H10	N9	H11	114.971	H10	N9	C12	120.212
H11	N9	C12	112.916

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.454	-0.330	-0.414
2	H	0.170	0.103	0.126
3	H	0.150	0.063	0.087
4	H	0.173	0.106	0.131
5	C	-0.051	0.496	0.466
6	H	0.158	-0.041	-0.023
7	H	0.133	-0.058	-0.042
8	O	-0.447	-0.505	-0.483
9	N	-0.754	-0.882	-0.875
10	H	0.333	0.349	0.344
11	H	0.349	0.380	0.382
12	C	0.722	0.877	0.848
13	O	-0.482	-0.558	-0.547

	x	y	z	Total
	2.299	4.226	-0.708	4.863
CHELPG	2.325	4.206	-0.743	4.863
AIM
ESP	2.326	4.198	-0.723	4.854

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	192.736
(<r²>)^1/2	13.883

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: G3B3

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)