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	hartrees
Energy at 0K	-323.383019
Energy at 298.15K	-323.392211
HF Energy	-323.383019
Nuclear repulsion energy	246.967088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3561	43.45
2	A	3632	3451	26.85
3	A	3182	3024	17.02
4	A	3174	3016	16.93
5	A	3096	2942	25.31
6	A	3090	2936	12.21
7	A	3029	2878	43.19
8	A	1901	1807	496.08
9	A	1664	1581	145.04
10	A	1551	1474	1.31
11	A	1528	1452	4.36
12	A	1511	1436	6.81
13	A	1456	1383	9.75
14	A	1426	1355	71.32
15	A	1375	1307	333.54
16	A	1323	1257	0.94
17	A	1193	1134	5.86
18	A	1181	1123	50.46
19	A	1140	1083	85.26
20	A	1118	1062	21.21
21	A	1013	963	11.68
22	A	881	838	12.67
23	A	845	803	0.86
24	A	781	742	43.44
25	A	582	553	36.41
26	A	563	535	19.54
27	A	551	524	77.42
28	A	408	388	119.85
29	A	383	364	19.34
30	A	267	253	0.55
31	A	220	209	2.29
32	A	115	110	1.07
33	A	92	88	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	2.546	-0.246	0.054
H2	2.695	-0.855	-0.843
H3	3.364	0.477	0.126
H4	2.581	-0.904	0.927
C5	1.218	0.473	-0.009
H6	1.055	1.080	0.890
H7	1.190	1.138	-0.887
O8	0.201	-0.517	-0.115
N9	-1.385	1.159	0.079
H10	-0.762	1.840	-0.325
H11	-2.368	1.367	-0.008
C12	-1.107	-0.185	-0.012
O13	-1.950	-1.046	0.037

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0937	1.0947	1.0936	1.5115	2.1638	2.1538	2.3664	4.1741	3.9288	5.1720	3.6534	4.5666
H2	1.0937		1.7776	1.7736	2.1539	3.0720	2.4977	2.6197	4.6418	4.4135	5.5914	3.9483	4.7314
H3	1.0947	1.7776		1.7780	2.1511	2.5068	2.4884	3.3248	4.7983	4.3691	5.8028	4.5220	5.5294
H4	1.0936	1.7736	1.7780		2.1519	2.5036	3.0649	2.6268	4.5498	4.5025	5.5247	3.8726	4.6201
C5	1.5115	2.1539	2.1511	2.1519		1.0975	1.1012	1.4232	2.6928	2.4264	3.6954	2.4158	3.5137
H6	2.1638	3.0720	2.5068	2.5036	1.0975		1.7830	2.0715	2.5721	2.3140	3.5502	2.6620	3.7788
H7	2.1538	2.4977	2.4884	3.0649	1.1012	1.7830		2.0766	2.7498	2.1487	3.6718	2.7909	3.9348
O8	2.3664	2.6197	3.3248	2.6268	1.4232	2.0715	2.0766		2.3151	2.5549	3.1874	1.3530	2.2205
N9	4.1741	4.6418	4.7983	4.5498	2.6928	2.5721	2.7498	2.3151		1.0082	1.0087	1.3750	2.2762
H10	3.9288	4.4135	4.3691	4.5025	2.4264	2.3140	2.1487	2.5549	1.0082		1.7044	2.0781	3.1423
H11	5.1720	5.5914	5.8028	5.5247	3.6954	3.5502	3.6718	3.1874	1.0087	1.7044		1.9997	2.4490
C12	3.6534	3.9483	4.5220	3.8726	2.4158	2.6620	2.7909	1.3530	1.3750	2.0781	1.9997		1.2064
O13	4.5666	4.7314	5.5294	4.6201	3.5137	3.7788	3.9348	2.2205	2.2762	3.1423	2.4490	1.2064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.073	C1	C5	H7	110.055
C1	C5	O8	107.445	H2	C1	H3	108.637
H2	C1	H4	108.364	H2	C1	C5	110.510
H3	C1	H4	108.684	H3	C1	C5	110.225
H4	C1	C5	110.363	C5	O8	C12	120.939
H6	C5	H7	108.370	H6	C5	O8	109.858
H7	C5	O8	110.041	O8	C12	N9	116.126
O8	C12	O13	120.251	N9	C12	O13	123.583
H10	N9	H11	115.355	H10	N9	C12	120.604
H11	N9	C12	113.153

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: PBE1PBE/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	-0.535
2	H	0.198
3	H	0.178
4	H	0.201
5	C	-0.113
6	H	0.186
7	H	0.160
8	O	-0.454
9	N	-0.809
10	H	0.356
11	H	0.372
12	C	0.751
13	O	-0.492

	x	y	z	Total
	2.339	4.284	-0.695	4.930
CHELPG
AIM
ESP

	x	y	z
x	8.229	0.334	-0.127
y	0.334	6.675	-0.077
z	-0.127	-0.077	4.658

<r²>	190.515
(<r²>)^1/2	13.803

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)