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	hartrees
Energy at 0K	-323.873896
Energy at 298.15K	-323.882871
HF Energy	-323.873896
Nuclear repulsion energy	246.014744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3590	47.80
2	A	3601	3476	30.79
3	A	3126	3018	21.92
4	A	3113	3006	20.58
5	A	3048	2943	24.35
6	A	3047	2941	14.76
7	A	2997	2893	39.58
8	A	1818	1755	571.34
9	A	1631	1575	127.40
10	A	1526	1473	1.97
11	A	1504	1452	4.30
12	A	1486	1434	6.85
13	A	1433	1383	7.66
14	A	1411	1362	19.11
15	A	1324	1279	399.33
16	A	1308	1263	3.63
17	A	1179	1138	4.69
18	A	1151	1111	16.29
19	A	1095	1057	42.20
20	A	1076	1039	132.47
21	A	984	950	19.62
22	A	854	825	13.02
23	A	841	812	0.60
24	A	763	737	22.91
25	A	578	558	10.14
26	A	553	534	4.17
27	A	517	499	43.29
28	A	379	366	1.25
29	A	298	288	176.49
30	A	258	249	2.05
31	A	215	207	3.32
32	A	94	91	1.70
33	A	85	82	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	-2.589	-0.105	-0.107
H2	-2.713	-1.181	0.001
H3	-3.361	0.402	0.472
H4	-2.702	0.161	-1.157
C5	-1.210	0.312	0.390
H6	-1.102	1.391	0.275
H7	-1.102	0.044	1.446
O8	-0.215	-0.394	-0.377
N9	1.554	1.133	-0.194
H10	1.076	1.813	0.390
H11	2.540	1.137	0.045
C12	1.078	-0.166	-0.060
O13	1.817	-1.099	0.195

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0884	1.0903	1.0897	1.5245	2.1444	2.1550	2.4067	4.3250	4.1664	5.2796	3.6684	4.5270
H2	1.0884		1.7750	1.7735	2.1536	3.0475	2.4861	2.6456	4.8574	4.8443	5.7414	3.9249	4.5343
H3	1.0903	1.7750		1.7743	2.1547	2.4741	2.4854	3.3543	5.0131	4.6562	5.9616	4.5069	5.3983
H4	1.0897	1.7735	1.7743		2.1552	2.4751	3.0577	2.6649	4.4706	4.4041	5.4659	3.9502	4.8827
C5	1.5245	2.1536	2.1547	2.1552		1.0911	1.0943	1.4407	2.9414	2.7345	3.8548	2.3800	3.3449
H6	2.1444	3.0475	2.4741	2.4751	1.0911		1.7848	2.0971	2.7086	2.2208	3.6574	2.6995	3.8374
H7	2.1550	2.4861	2.4854	3.0577	1.0943	1.7848		2.0742	3.3057	2.9979	4.0524	2.6579	3.3753
O8	2.4067	2.6456	3.3543	2.6649	1.4407	2.0971	2.0742		2.3441	2.6696	3.1802	1.3515	2.2260
N9	4.3250	4.8574	5.0131	4.4706	2.9414	2.7086	3.3057	2.3441		1.0157	1.0145	1.3895	2.2809
H10	4.1664	4.8443	4.6562	4.4041	2.7345	2.2208	2.9979	2.6696	1.0157		1.6490	2.0291	3.0112
H11	5.2796	5.7414	5.9616	5.4659	3.8548	3.6574	4.0524	3.1802	1.0145	1.6490		1.9608	2.3550
C12	3.6684	3.9249	4.5069	3.9502	2.3800	2.6995	2.6579	1.3515	1.3895	2.0291	1.9608		1.2173
O13	4.5270	4.5343	5.3983	4.8827	3.3449	3.8374	3.3753	2.2260	2.2809	3.0112	2.3550	1.2173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.014	C1	C5	H7	109.660
C1	C5	O8	108.486	H2	C1	H3	109.113
H2	C1	H4	109.021	H2	C1	C5	109.896
H3	C1	H4	108.964	H3	C1	C5	109.876
H4	C1	C5	109.947	C5	O8	C12	116.912
H6	C5	H7	109.511	H6	C5	O8	111.098
H7	C5	O8	109.051	O8	C12	N9	117.564
O8	C12	O13	120.034	N9	C12	O13	121.953
H10	N9	H11	108.628	H10	N9	C12	114.154
H11	N9	C12	108.289

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/TZVP

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	-0.332
2	H	0.130
3	H	0.112
4	H	0.133
5	C	-0.121
6	H	0.131
7	H	0.108
8	O	-0.198
9	N	-0.424
10	H	0.237
11	H	0.251
12	C	0.324
13	O	-0.352

	x	y	z	Total
	2.560	4.631	-0.458	5.311
CHELPG
AIM
ESP

	x	y	z
x	9.321	0.364	-0.052
y	0.364	7.698	-0.038
z	-0.052	-0.038	5.697

<r²>	193.418
(<r²>)^1/2	13.907

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)