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	hartrees
Energy at 0K	-323.623538
Energy at 298.15K	-323.632684
Nuclear repulsion energy	246.346795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3563	39.23
2	A	3610	3454	23.96
3	A	3165	3028	19.70
4	A	3155	3019	19.25
5	A	3082	2949	26.46
6	A	3075	2942	13.98
7	A	3015	2885	45.14
8	A	1881	1799	481.32
9	A	1658	1586	135.24
10	A	1547	1480	1.39
11	A	1525	1459	4.59
12	A	1509	1444	6.46
13	A	1449	1386	6.85
14	A	1421	1360	46.03
15	A	1361	1302	357.59
16	A	1318	1261	1.36
17	A	1188	1137	5.40
18	A	1169	1119	34.37
19	A	1123	1074	102.56
20	A	1110	1062	28.85
21	A	1003	959	11.92
22	A	871	834	12.81
23	A	843	806	1.07
24	A	773	739	42.24
25	A	578	553	38.12
26	A	558	534	21.85
27	A	548	524	76.20
28	A	407	389	120.74
29	A	379	363	13.45
30	A	265	253	0.57
31	A	217	207	2.20
32	A	113	108	1.21
33	A	89	86	1.64

Atom	x (Å)	y (Å)	z (Å)
C1	2.553	-0.247	0.056
H2	2.705	-0.856	-0.840
H3	3.372	0.476	0.130
H4	2.587	-0.905	0.929
C5	1.224	0.475	-0.011
H6	1.059	1.082	0.889
H7	1.198	1.140	-0.888
O8	0.201	-0.516	-0.119
N9	-1.393	1.160	0.080
H10	-0.774	1.844	-0.329
H11	-2.378	1.366	-0.004
C12	-1.111	-0.185	-0.012
O13	-1.953	-1.050	0.038

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0940	1.0952	1.0939	1.5144	2.1663	2.1568	2.3737	4.1894	3.9484	5.1882	3.6648	4.5773
H2	1.0940		1.7779	1.7742	2.1575	3.0750	2.5013	2.6276	4.6586	4.4332	5.6097	3.9613	4.7441
H3	1.0952	1.7779		1.7783	2.1532	2.5088	2.4910	3.3320	4.8142	4.3902	5.8200	4.5337	5.5406
H4	1.0939	1.7742	1.7783		2.1555	2.5067	3.0682	2.6348	4.5632	4.5205	5.5384	3.8827	4.6289
C5	1.5144	2.1575	2.1532	2.1555		1.0976	1.1013	1.4283	2.7062	2.4424	3.7099	2.4261	3.5246
H6	2.1663	3.0750	2.5088	2.5067	1.0976		1.7836	2.0753	2.5832	2.3291	3.5623	2.6700	3.7878
H7	2.1568	2.5013	2.4910	3.0682	1.1013	1.7836		2.0802	2.7660	2.1672	3.6904	2.8025	3.9480
O8	2.3737	2.6276	3.3320	2.6348	1.4283	2.0753	2.0802		2.3215	2.5620	3.1946	1.3569	2.2252
N9	4.1894	4.6586	4.8142	4.5632	2.7062	2.5832	2.7660	2.3215		1.0091	1.0096	1.3781	2.2809
H10	3.9484	4.4332	4.3902	4.5205	2.4424	2.3291	2.1672	2.5620	1.0091		1.7047	2.0816	3.1470
H11	5.1882	5.6097	5.8200	5.5384	3.7099	3.5623	3.6904	3.1946	1.0096	1.7047		2.0034	2.4540
C12	3.6648	3.9613	4.5337	3.8827	2.4261	2.6700	2.8025	1.3569	1.3781	2.0816	2.0034		1.2085
O13	4.5773	4.7441	5.5406	4.6289	3.5246	3.7878	3.9480	2.2252	2.2809	3.1470	2.4540	1.2085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.063	C1	C5	H7	110.081
C1	C5	O8	107.499	H2	C1	H3	108.602
H2	C1	H4	108.375	H2	C1	C5	110.571
H3	C1	H4	108.653	H3	C1	C5	110.158
H4	C1	C5	110.424	C5	O8	C12	121.149
H6	C5	H7	108.419	H6	C5	O8	109.805
H7	C5	O8	109.972	O8	C12	N9	116.163
O8	C12	O13	120.206	N9	C12	O13	123.591
H10	N9	H11	115.227	H10	N9	C12	120.597
H11	N9	C12	113.173

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken	ESP
1	C	-0.523	-0.475
2	H	0.194	0.143
3	H	0.174	0.104
4	H	0.196	0.148
5	C	-0.104	0.453
6	H	0.182	-0.013
7	H	0.156	-0.032
8	O	-0.451	-0.474
9	N	-0.799	-0.891
10	H	0.352	0.351
11	H	0.368	0.392
12	C	0.747	0.840
13	O	-0.492	-0.547

	x	y	z	Total
	2.327	4.287	-0.692	4.926
CHELPG
AIM
ESP	2.352	4.257	-0.706	4.915

	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>	191.446
(<r²>)^1/2	13.836

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)