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	hartrees
Energy at 0K	-323.580684
Energy at 298.15K	-323.589622
HF Energy	-323.580684
Nuclear repulsion energy	244.333407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3601	39.54
2	A	3537	3476	15.37
3	A	3096	3042	25.47
4	A	3082	3029	23.68
5	A	3015	2963	27.77
6	A	3002	2951	21.25
7	A	2949	2899	48.34
8	A	1775	1744	527.08
9	A	1598	1571	119.21
10	A	1493	1467	1.09
11	A	1478	1452	5.19
12	A	1462	1437	7.44
13	A	1399	1375	7.01
14	A	1374	1350	21.22
15	A	1293	1270	371.57
16	A	1278	1256	7.96
17	A	1147	1128	4.60
18	A	1121	1102	9.05
19	A	1064	1046	15.45
20	A	1042	1024	170.44
21	A	962	946	22.66
22	A	829	815	9.33
23	A	823	809	1.64
24	A	733	720	21.34
25	A	558	548	19.40
26	A	536	526	4.37
27	A	517	509	77.26
28	A	380	373	90.29
29	A	365	359	44.67
30	A	252	247	0.37
31	A	208	204	2.53
32	A	100	99	1.16
33	A	84	83	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	2.577	-0.249	0.040
H2	2.714	-0.861	-0.860
H3	3.396	0.481	0.097
H4	2.628	-0.903	0.919
C5	1.243	0.480	-0.005
H6	1.091	1.087	0.901
H7	1.194	1.137	-0.890
O8	0.202	-0.525	-0.090
N9	-1.409	1.169	0.073
H10	-0.772	1.862	-0.296
H11	-2.393	1.380	-0.034
C12	-1.122	-0.184	-0.011
O13	-1.974	-1.056	0.028

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0970	1.0987	1.0969	1.5208	2.1754	2.1678	2.3946	4.2308	3.9727	5.2306	3.6996	4.6218
H2	1.0970		1.7835	1.7812	2.1666	3.0868	2.5108	2.6491	4.6896	4.4593	5.6382	3.9866	4.7755
H3	1.0987	1.7835		1.7838	2.1560	2.5155	2.5015	3.3543	4.8545	4.4085	5.8602	4.5681	5.5862
H4	1.0969	1.7812	1.7838		2.1645	2.5145	3.0811	2.6545	4.6161	4.5477	5.5975	3.9296	4.6896
C5	1.5208	2.1666	2.1560	2.1645		1.1007	1.1039	1.4494	2.7411	2.4604	3.7457	2.4561	3.5646
H6	2.1754	3.0868	2.5155	2.5145	1.1007		1.7952	2.0906	2.6351	2.3459	3.6191	2.7100	3.8400
H7	2.1678	2.5108	2.5015	3.0811	1.1039	1.7952		2.0944	2.7755	2.1777	3.6956	2.8071	3.9605
O8	2.3946	2.6491	3.3543	2.6545	1.4494	2.0906	2.0944		2.3434	2.5866	3.2198	1.3691	2.2427
N9	4.2308	4.6896	4.8545	4.6161	2.7411	2.6351	2.7755	2.3434		1.0115	1.0119	1.3860	2.2958
H10	3.9727	4.4593	4.4085	4.5477	2.4604	2.3459	2.1777	2.5866	1.0115		1.7117	2.0959	3.1729
H11	5.2306	5.6382	5.8602	5.5975	3.7457	3.6191	3.6956	3.2198	1.0119	1.7117		2.0161	2.4728
C12	3.6996	3.9866	4.5681	3.9296	2.4561	2.7100	2.8071	1.3691	1.3860	2.0959	2.0161		1.2195
O13	4.6218	4.7755	5.5862	4.6896	3.5646	3.8400	3.9605	2.2427	2.2958	3.1729	2.4728	1.2195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.154	C1	C5	H7	110.108
C1	C5	O8	107.797	H2	C1	H3	108.585
H2	C1	H4	108.460	H2	C1	C5	110.606
H3	C1	H4	108.632	H3	C1	C5	110.106
H4	C1	C5	110.394	C5	O8	C12	122.298
H6	C5	H7	108.679	H6	C5	O8	109.472
H7	C5	O8	109.615	O8	C12	N9	117.126
O8	C12	O13	119.709	N9	C12	O13	123.164
H10	N9	H11	114.733	H10	N9	C12	120.335
H11	N9	C12	112.977

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B97D3/6-31+G**

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	-0.634
2	H	0.176
3	H	0.156
4	H	0.179
5	C	-0.004
6	H	0.161
7	H	0.135
8	O	-0.337
9	N	-0.585
10	H	0.286
11	H	0.328
12	C	0.615
13	O	-0.476

	x	y	z	Total
	2.619	4.500	-0.605	5.241
CHELPG
AIM
ESP

	x	y	z
x	10.047	0.359	-0.073
y	0.359	8.267	-0.013
z	-0.073	-0.013	6.057

<r²>	195.339
(<r²>)^1/2	13.976

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)