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	hartrees
Energy at 0K	-62.947035
Energy at 298.15K	-62.955989
Nuclear repulsion energy	134.895428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3645	27.66
2	A	3590	3498	23.93
3	A	3116	3037	38.91
4	A	3096	3017	35.28
5	A	3034	2957	40.39
6	A	3008	2931	24.81
7	A	2971	2895	44.69
8	A	1701	1657	489.24
9	A	1645	1603	136.08
10	A	1533	1494	2.46
11	A	1517	1478	10.04
12	A	1502	1463	8.08
13	A	1441	1405	8.66
14	A	1402	1367	21.42
15	A	1301	1268	401.50
16	A	1293	1260	0.00
17	A	1165	1135	5.77
18	A	1139	1110	3.86
19	A	1074	1046	13.20
20	A	1054	1027	135.06
21	A	965	941	47.63
22	A	840	819	0.63
23	A	802	782	19.48
24	A	712	693	52.46
25	A	555	541	162.68
26	A	539	525	4.94
27	A	520	507	8.99
28	A	415	404	126.69
29	A	360	351	0.91
30	A	241	235	0.25
31	A	199	194	3.76
32	A	91	88	0.13
33	A	74	72	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.591	-0.251	0.000
H2	2.675	-0.886	-0.888
H3	3.421	0.469	-0.000
H4	2.675	-0.885	0.889
C5	1.251	0.494	-0.000
H6	1.148	1.120	0.900
H7	1.148	1.120	-0.900
O8	0.191	-0.543	-0.000
N9	-1.488	1.139	0.000
H10	-0.805	1.881	0.000
H11	-2.469	1.374	-0.000
C12	-1.172	-0.216	0.000
O13	-2.031	-1.122	0.000

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0952	1.0982	1.0952	1.5333	2.1847	2.1847	2.4178	4.3091	4.0099	5.3151	3.7636	4.7034
H2	1.0952		1.7831	1.7769	2.1729	3.0910	2.5210	2.6602	4.7135	4.5339	5.6888	4.0050	4.7948
H3	1.0982	1.7831		1.7831	2.1701	2.5304	2.5304	3.3847	4.9543	4.4561	5.9597	4.6441	5.6792
H4	1.0952	1.7769	1.7831		2.1729	2.5209	3.0910	2.6602	4.7134	4.5336	5.6888	4.0050	4.7949
C5	1.5333	2.1729	2.1701	2.1729		1.1011	1.1010	1.4834	2.8136	2.4800	3.8232	2.5255	3.6585
H6	2.1847	3.0910	2.5304	2.5209	1.1011		1.8003	2.1195	2.7850	2.2809	3.7362	2.8246	3.9927
H7	2.1847	2.5210	2.5304	3.0910	1.1010	1.8003		2.1194	2.7851	2.2813	3.7361	2.8246	3.9926
O8	2.4178	2.6602	3.3847	2.6602	1.4834	2.1195	2.1194		2.3765	2.6208	3.2796	1.4021	2.2961
N9	4.3091	4.7135	4.9543	4.7134	2.8136	2.7850	2.7851	2.3765		1.0080	1.0096	1.3912	2.3253
H10	4.0099	4.5339	4.4561	4.5336	2.4800	2.2809	2.2813	2.6208	1.0080		1.7393	2.1287	3.2433
H11	5.3151	5.6888	5.9597	5.6888	3.8232	3.7362	3.7361	3.2796	1.0096	1.7393		2.0525	2.5350
C12	3.7636	4.0050	4.6441	4.0050	2.5255	2.8246	2.8246	1.4021	1.3912	2.1287	2.0525		1.2482
O13	4.7034	4.7948	5.6792	4.7949	3.6585	3.9927	3.9926	2.2961	2.3253	3.2433	2.5350	1.2482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.986	C1	C5	H7	110.990
C1	C5	O8	106.529	H2	C1	H3	108.767
H2	C1	H4	108.440	H2	C1	C5	110.407
H3	C1	H4	108.767	H3	C1	C5	110.005
H4	C1	C5	110.406	C5	O8	C12	122.118
H6	C5	H7	109.678	H6	C5	O8	109.293
H7	C5	O8	109.292	O8	C12	N9	116.596
O8	C12	O13	119.963	N9	C12	O13	123.442
H10	N9	H11	119.107	H10	N9	C12	124.288
H11	N9	C12	116.605

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/CEP-121G

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	-0.465
2	H	0.174
3	H	0.145
4	H	0.174
5	C	-0.161
6	H	0.146
7	H	0.146
8	O	-0.181
9	N	-0.534
10	H	0.327
11	H	0.337
12	C	0.050
13	O	-0.160

	x	y	z	Total
	2.710	5.471	0.000	6.105
CHELPG
AIM
ESP

	x	y	z
x	9.299	0.551	-0.000
y	0.551	7.484	-0.001
z	-0.000	-0.001	5.231

<r²>	163.134
(<r²>)^1/2	12.772

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)