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	hartrees
Energy at 0K	-319.481223
Energy at 298.15K	-319.489782
Nuclear repulsion energy	238.160269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3327	0.39
2	A	3534	3153	2.13
3	A	3493	3117	0.47
4	A	3486	3111	0.32
5	A	3380	3017	5.09
6	A	3319	2962	0.32
7	A	3264	2913	8.48
8	A	1882	1680	112.44
9	A	1783	1591	25.02
10	A	1683	1502	2.47
11	A	1668	1489	3.28
12	A	1657	1478	4.92
13	A	1565	1397	2.22
14	A	1471	1312	25.09
15	A	1362	1216	29.64
16	A	1347	1202	140.43
17	A	1222	1091	10.22
18	A	1209	1079	8.95
19	A	1170	1044	94.78
20	A	1120	1000	8.60
21	A	1016	906	1.93
22	A	885	789	19.20
23	A	868	775	43.25
24	A	757	675	126.16
25	A	588	525	47.41
26	A	528	471	1.96
27	A	513	458	2.73
28	A	375	335	12.17
29	A	345	308	34.76
30	A	233	208	0.96
31	A	203	181	0.06
32	A	118	105	0.24
33	A	88	79	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.611	-0.223	-0.118
H2	-2.827	-0.900	0.721
H3	-3.397	0.547	-0.166
H4	-2.624	-0.803	-1.053
C5	-1.225	0.455	0.077
H6	-0.994	1.135	-0.771
H7	-1.230	1.059	1.013
O8	-0.220	-0.632	0.165
N9	1.329	1.269	-0.151
H10	0.895	1.792	0.657
H11	2.369	1.435	-0.082
C12	1.137	-0.196	0.020
O13	2.057	-1.039	-0.057

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1004	1.1010	1.1002	1.5553	2.2103	2.1979	2.4421	4.2136	4.1172	5.2488	3.7504	4.7397
H2	1.1004		1.7905	1.7887	2.1955	3.1194	2.5448	2.6789	4.7691	4.5941	5.7530	4.0865	4.9480
H3	1.1010	1.7905		1.7906	2.1876	2.5474	2.5198	3.4047	4.7816	4.5442	5.8349	4.5981	5.6814
H4	1.1002	1.7887	1.7906		2.1948	2.5483	3.1112	2.7003	4.5539	4.6946	5.5571	3.9577	4.7922
C5	1.5553	2.1955	2.1876	2.1948		1.1108	1.1140	1.4832	2.6906	2.5723	3.7285	2.4506	3.6089
H6	2.2103	3.1194	2.5474	2.5483	1.1108		1.8008	2.1442	2.4081	2.4568	3.4457	2.6336	3.8137
H7	2.1979	2.5448	2.5198	3.1112	1.1140	1.8008		2.1443	2.8193	2.2756	3.7803	2.8569	4.0436
O8	2.4421	2.6789	3.4047	2.7003	1.4832	2.1442	2.1443		2.4733	2.7130	3.3222	1.4328	2.3243
N9	4.2136	4.7691	4.7816	4.5539	2.6906	2.4081	2.8193	2.4733		1.0555	1.0550	1.4878	2.4218
H10	4.1172	4.5941	4.5442	4.6946	2.5723	2.4568	2.2756	2.7130	1.0555		1.6868	2.1012	3.1418
H11	5.2488	5.7530	5.8349	5.5571	3.7285	3.4457	3.7803	3.3222	1.0550	1.6868		2.0465	2.4929
C12	3.7504	4.0865	4.5981	3.9577	2.4506	2.6336	2.8569	1.4328	1.4878	2.1012	2.0465		1.2504
O13	4.7397	4.9480	5.6814	4.7922	3.6089	3.8137	4.0436	2.3243	2.4218	3.1418	2.4929	1.2504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.899	C1	C5	H7	109.748
C1	C5	O8	106.949	H2	C1	H3	108.848
H2	C1	H4	108.737	H2	C1	C5	110.347
H3	C1	H4	108.870	H3	C1	C5	109.700
H4	C1	C5	110.303	C5	O8	C12	114.353
H6	C5	H7	108.083	H6	C5	O8	110.680
H7	C5	O8	110.495	O8	C12	N9	115.729
O8	C12	O13	119.903	N9	C12	O13	124.142
H10	N9	H11	106.119	H10	N9	C12	110.264
H11	N9	C12	105.930

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/STO-3G

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	-0.220
2	H	0.085
3	H	0.081
4	H	0.086
5	C	-0.041
6	H	0.093
7	H	0.069
8	O	-0.174
9	N	-0.378
10	H	0.176
11	H	0.184
12	C	0.262
13	O	-0.222

	x	y	z	Total
	-1.275	2.612	1.181	3.137
CHELPG
AIM
ESP

	x	y	z
x	5.817	-0.332	-0.296
y	-0.332	4.083	0.164
z	-0.296	0.164	2.292

<r²>	198.749
(<r²>)^1/2	14.098

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)