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	hartrees
Energy at 0K	-323.545795
Energy at 298.15K	-323.554611
Nuclear repulsion energy	240.134049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3626	26.32
2	A	3523	3496	16.81
3	A	3078	3055	28.28
4	A	3059	3036	25.10
5	A	2986	2963	19.26
6	A	2983	2960	43.79
7	A	2936	2914	33.64
8	A	1704	1691	371.45
9	A	1627	1614	92.68
10	A	1519	1507	1.32
11	A	1507	1495	9.72
12	A	1492	1480	6.48
13	A	1423	1412	5.28
14	A	1373	1363	12.92
15	A	1275	1265	0.21
16	A	1266	1257	338.42
17	A	1137	1128	4.02
18	A	1119	1111	3.33
19	A	1053	1045	15.39
20	A	1000	992	67.03
21	A	920	913	110.33
22	A	842	836	1.42
23	A	780	774	15.82
24	A	703	698	56.25
25	A	544	540	127.86
26	A	540	536	3.89
27	A	513	509	7.20
28	A	390	387	158.21
29	A	358	355	0.51
30	A	242	241	0.00
31	A	198	197	3.58
32	A	96	96	0.55
33	A	66	66	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.617	-0.260	0.000
H2	-2.695	-0.900	0.893
H3	-3.460	0.451	0.000
H4	-2.695	-0.900	-0.893
C5	-1.287	0.497	-0.000
H6	-1.187	1.129	-0.902
H7	-1.186	1.129	0.902
O8	-0.212	-0.540	-0.000
N9	1.438	1.181	0.000
H10	0.737	1.914	-0.000
H11	2.417	1.446	0.000
C12	1.156	-0.177	-0.000
O13	2.023	-1.071	0.000

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1010	1.1036	1.1010	1.5298	2.1884	2.1884	2.4213	4.3027	3.9969	5.3148	3.7733	4.7100
H2	1.1010		1.7913	1.7859	2.1745	3.1005	2.5279	2.6633	4.7118	4.5268	5.6945	4.0182	4.8046
H3	1.1036	1.7913		1.7913	2.1733	2.5379	2.5380	3.3964	4.9516	4.4448	5.9604	4.6584	5.6906
H4	1.1010	1.7859	1.7913		2.1745	2.5279	3.1005	2.6633	4.7120	4.5268	5.6947	4.0184	4.8048
C5	1.5298	2.1745	2.1733	2.1745		1.1064	1.1064	1.4938	2.8093	2.4712	3.8238	2.5342	3.6627
H6	2.1884	3.1005	2.5379	2.5279	1.1064		1.8045	2.1332	2.7757	2.2653	3.7284	2.8298	3.9948
H7	2.1884	2.5279	2.5380	3.1005	1.1064	1.8045		2.1332	2.7753	2.2653	3.7281	2.8295	3.9944
O8	2.4213	2.6633	3.3964	2.6633	1.4938	2.1332	2.1332		2.3834	2.6307	3.2943	1.4147	2.2969
N9	4.3027	4.7118	4.9516	4.7120	2.8093	2.7757	2.7753	2.3834		1.0136	1.0146	1.3868	2.3267
H10	3.9969	4.5268	4.4448	4.5268	2.4712	2.2653	2.2653	2.6307	1.0136		1.7433	2.1322	3.2498
H11	5.3148	5.6945	5.9604	5.6947	3.8238	3.7284	3.7281	3.2943	1.0146	1.7433		2.0554	2.5477
C12	3.7733	4.0182	4.6584	4.0184	2.5342	2.8298	2.8295	1.4147	1.3868	2.1322	2.0554		1.2456
O13	4.7100	4.8046	5.6906	4.8048	3.6627	3.9948	3.9944	2.2969	2.3267	3.2498	2.5477	1.2456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.209	C1	C5	H7	111.209
C1	C5	O8	106.401	H2	C1	H3	108.682
H2	C1	H4	108.388	H2	C1	C5	110.428
H3	C1	H4	108.682	H3	C1	C5	110.179
H4	C1	C5	110.428	C5	O8	C12	121.194
H6	C5	H7	109.275	H6	C5	O8	109.342
H7	C5	O8	109.342	O8	C12	N9	116.587
O8	C12	O13	119.268	N9	C12	O13	124.145
H10	N9	H11	118.536	H10	N9	C12	124.585
H11	N9	C12	116.879

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: BLYP/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	-0.366
2	H	0.152
3	H	0.124
4	H	0.152
5	C	-0.035
6	H	0.129
7	H	0.129
8	O	-0.440
9	N	-0.666
10	H	0.305
11	H	0.321
12	C	0.593
13	O	-0.396

	x	y	z	Total
	-2.443	4.957	-0.001	5.526
CHELPG
AIM
ESP

<r²>	201.378
(<r²>)^1/2	14.191

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)