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	hartrees
Energy at 0K	-323.379395
Energy at 298.15K	-323.388387
Nuclear repulsion energy	244.499734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3637	3587	35.62
2	A	3510	3462	12.56
3	A	3092	3050	16.49
4	A	3084	3042	16.12
5	A	3001	2960	13.00
6	A	2989	2948	27.03
7	A	2921	2881	45.19
8	A	1816	1791	402.20
9	A	1577	1555	126.51
10	A	1483	1463	1.21
11	A	1465	1445	5.16
12	A	1449	1429	5.97
13	A	1386	1367	5.09
14	A	1360	1341	34.79
15	A	1295	1277	307.61
16	A	1262	1245	3.24
17	A	1140	1124	4.79
18	A	1121	1105	14.91
19	A	1069	1054	38.56
20	A	1055	1040	103.30
21	A	964	951	21.54
22	A	834	823	12.93
23	A	814	803	1.74
24	A	732	722	28.94
25	A	556	548	39.95
26	A	537	529	14.94
27	A	526	519	63.31
28	A	397	392	106.35
29	A	368	363	12.32
30	A	257	253	0.48
31	A	211	208	2.26
32	A	115	113	1.11
33	A	87	86	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	2.568	-0.247	0.052
H2	2.719	-0.864	-0.848
H3	3.391	0.482	0.118
H4	2.611	-0.905	0.933
C5	1.232	0.473	-0.010
H6	1.067	1.089	0.893
H7	1.198	1.140	-0.897
O8	0.203	-0.533	-0.109
N9	-1.389	1.175	0.082
H10	-0.754	1.852	-0.333
H11	-2.377	1.388	-0.022
C12	-1.122	-0.183	-0.012
O13	-1.979	-1.050	0.035

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1006	1.1016	1.1005	1.5196	2.1791	2.1685	2.3877	4.2054	3.9491	5.2095	3.6914	4.6174
H2	1.1006		1.7878	1.7846	2.1677	3.0939	2.5158	2.6424	4.6790	4.4385	5.6321	3.9889	4.7834
H3	1.1016	1.7878		1.7882	2.1630	2.5236	2.5043	3.3532	4.8300	4.3888	5.8405	4.5635	5.5846
H4	1.1005	1.7846	1.7882		2.1656	2.5220	3.0864	2.6495	4.5879	4.5306	5.5720	3.9175	4.6788
C5	1.5196	2.1677	2.1630	2.1656		1.1060	1.1101	1.4422	2.7147	2.4393	3.7232	2.4434	3.5536
H6	2.1791	3.0939	2.5236	2.5220	1.1060		1.7957	2.0939	2.5885	2.3246	3.5766	2.6893	3.8199
H7	2.1685	2.5158	2.5043	3.0864	1.1101	1.7957		2.1000	2.7662	2.1532	3.6893	2.8133	3.9692
O8	2.3877	2.6424	3.3532	2.6495	1.4422	2.0939	2.1000		2.3430	2.5800	3.2183	1.3741	2.2470
N9	4.2054	4.6790	4.8300	4.5879	2.7147	2.5885	2.7662	2.3430		1.0166	1.0162	1.3872	2.3019
H10	3.9491	4.4385	4.3888	4.5306	2.4393	2.3246	2.1532	2.5800	1.0166		1.7168	2.0928	3.1709
H11	5.2095	5.6321	5.8405	5.5720	3.7232	3.5766	3.6893	3.2183	1.0162	1.7168		2.0108	2.4703
C12	3.6914	3.9889	4.5635	3.9175	2.4434	2.6893	2.8133	1.3741	1.3872	2.0928	2.0108		1.2196
O13	4.6174	4.7834	5.5846	4.6788	3.5536	3.8199	3.9692	2.2470	2.3019	3.1709	2.4703	1.2196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.201	C1	C5	H7	110.124
C1	C5	O8	107.416	H2	C1	H3	108.547
H2	C1	H4	108.348	H2	C1	C5	110.627
H3	C1	H4	108.596	H3	C1	C5	110.195
H4	C1	C5	110.465	C5	O8	C12	120.337
H6	C5	H7	108.246	H6	C5	O8	109.809
H7	C5	O8	110.048	O8	C12	N9	116.104
O8	C12	O13	119.950	N9	C12	O13	123.891
H10	N9	H11	115.243	H10	N9	C12	120.270
H11	N9	C12	112.664

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: PBEPBE/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
1	C	-0.385
2	H	0.147
3	H	0.126
4	H	0.149
5	C	-0.021
6	H	0.133
7	H	0.110
8	O	-0.411
9	N	-0.605
10	H	0.265
11	H	0.286
12	C	0.659
13	O	-0.453

	x	y	z	Total
	2.240	4.088	-0.673	4.709
CHELPG
AIM
ESP

	x	y	z
x	9.033	0.306	-0.122
y	0.306	7.086	-0.093
z	-0.122	-0.093	4.843

<r²>	193.787
(<r²>)^1/2	13.921

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)