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	hartrees
Energy at 0K	-321.948015
Energy at 298.15K	-321.957495
Nuclear repulsion energy	249.118692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3970	3591	37.53
2	A	3856	3487	35.82
3	A	3278	2964	61.05
4	A	3260	2949	48.40
5	A	3242	2932	15.46
6	A	3196	2891	24.58
7	A	3183	2879	55.37
8	A	2004	1812	745.30
9	A	1826	1651	150.14
10	A	1672	1512	1.98
11	A	1634	1478	1.12
12	A	1616	1462	5.54
13	A	1583	1431	18.49
14	A	1540	1393	25.91
15	A	1482	1340	477.82
16	A	1440	1303	1.82
17	A	1296	1172	6.77
18	A	1276	1154	70.52
19	A	1232	1114	149.72
20	A	1201	1086	11.12
21	A	1065	963	6.14
22	A	942	852	17.16
23	A	902	816	2.43
24	A	879	795	62.74
25	A	634	573	26.90
26	A	602	545	6.70
27	A	586	530	113.94
28	A	411	372	69.07
29	A	401	363	91.12
30	A	282	255	0.73
31	A	231	209	2.43
32	A	108	97	0.29
33	A	95	86	3.42

Atom	x (Å)	y (Å)	z (Å)
C1	2.538	-0.246	0.044
H2	2.677	-0.827	-0.859
H3	3.356	0.461	0.131
H4	2.572	-0.921	0.891
C5	1.217	0.488	0.006
H6	1.068	1.066	0.911
H7	1.189	1.164	-0.845
O8	0.196	-0.481	-0.118
N9	-1.419	1.133	0.071
H10	-0.827	1.824	-0.320
H11	-2.391	1.313	-0.005
C12	-1.097	-0.194	-0.011
O13	-1.904	-1.056	0.039

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0830	1.0849	1.0828	1.5121	2.1523	2.1443	2.3593	4.1906	3.9680	5.1705	3.6362	4.5156
H2	1.0830		1.7607	1.7559	2.1472	3.0500	2.4852	2.6124	4.6350	4.4270	5.5677	3.9199	4.6743
H3	1.0849	1.7607		1.7610	2.1432	2.4917	2.4784	3.3070	4.8226	4.4231	5.8120	4.5037	5.4756
H4	1.0828	1.7559	1.7610		2.1455	2.4912	3.0443	2.6181	4.5624	4.5336	5.5158	3.8476	4.5586
C5	1.5121	2.1472	2.1432	2.1455		1.0833	1.0867	1.4132	2.7143	2.4636	3.7014	2.4127	3.4823
H6	2.1523	3.0500	2.4917	2.4912	1.0833		1.7620	2.0521	2.6259	2.3838	3.5871	2.6695	3.7545
H7	2.1443	2.4852	2.4784	3.0443	1.0867	1.7620		2.0544	2.7641	2.1856	3.6807	2.7866	3.9083
O8	2.3593	2.6124	3.3070	2.6181	1.4132	2.0521	2.0544		2.2914	2.5305	3.1509	1.3292	2.1832
N9	4.1906	4.6350	4.8226	4.5624	2.7143	2.6259	2.7641	2.2914		0.9900	0.9919	1.3681	2.2421
H10	3.9680	4.4270	4.4231	4.5336	2.4636	2.3838	2.1856	2.5305	0.9900		1.6754	2.0594	3.0953
H11	5.1705	5.5677	5.8120	5.5158	3.7014	3.5871	3.6807	3.1509	0.9919	1.6754		1.9866	2.4186
C12	3.6362	3.9199	4.5037	3.8476	2.4127	2.6695	2.7866	1.3292	1.3681	2.0594	1.9866		1.1815
O13	4.5156	4.6743	5.4756	4.5586	3.4823	3.7545	3.9083	2.1832	2.2421	3.0953	2.4186	1.1815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.962	C1	C5	H7	110.124
C1	C5	O8	107.463	H2	C1	H3	108.620
H2	C1	H4	108.341	H2	C1	C5	110.575
H3	C1	H4	108.657	H3	C1	C5	110.140
H4	C1	C5	110.448	C5	O8	C12	123.197
H6	C5	H7	108.583	H6	C5	O8	109.864
H7	C5	O8	109.838	O8	C12	N9	116.310
O8	C12	O13	120.699	N9	C12	O13	122.969
H10	N9	H11	115.423	H10	N9	C12	120.854
H11	N9	C12	113.700

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.618	-0.368	-0.471
2	H	0.227	0.109	0.137
3	H	0.209	0.065	0.092
4	H	0.229	0.114	0.142
5	C	-0.187	0.595	0.584
6	H	0.216	-0.053	-0.037
7	H	0.189	-0.069	-0.056
8	O	-0.413	-0.612	-0.594
9	N	-0.888	-1.027	-1.022
10	H	0.374	0.384	0.379
11	H	0.386	0.421	0.423
12	C	0.750	1.122	1.091
13	O	-0.473	-0.680	-0.668

	x	y	z	Total
	2.507	4.658	-0.679	5.333
CHELPG
AIM
ESP	2.542	4.629	-0.700	5.327

	x	y	z
x	7.519	0.350	-0.091
y	0.350	6.320	-0.070
z	-0.091	-0.070	4.764

<r²>	189.243
(<r²>)^1/2	13.757

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)