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	hartrees
Energy at 0K	-323.666712
Energy at 298.15K	-323.675664
Nuclear repulsion energy	243.783961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3590	3570	24.99
2	A	3478	3459	11.51
3	A	3054	3038	22.53
4	A	3046	3029	20.76
5	A	2977	2960	15.56
6	A	2968	2951	25.03
7	A	2904	2888	43.74
8	A	1781	1771	384.74
9	A	1579	1571	92.11
10	A	1482	1473	0.98
11	A	1462	1454	3.77
12	A	1448	1440	3.95
13	A	1377	1369	3.96
14	A	1364	1357	6.64
15	A	1272	1265	277.88
16	A	1260	1253	25.72
17	A	1142	1135	4.09
18	A	1111	1104	10.12
19	A	1054	1048	23.45
20	A	1026	1020	152.59
21	A	946	941	26.48
22	A	817	812	10.82
23	A	811	807	3.31
24	A	732	728	24.15
25	A	556	552	43.92
26	A	530	527	2.99
27	A	524	521	72.80
28	A	406	403	84.06
29	A	363	361	3.70
30	A	246	244	0.49
31	A	207	206	2.01
32	A	110	110	0.92
33	A	84	84	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	2.582	-0.248	0.051
H2	2.729	-0.870	-0.845
H3	3.405	0.481	0.111
H4	2.625	-0.900	0.936
C5	1.240	0.481	-0.012
H6	1.078	1.100	0.887
H7	1.203	1.140	-0.902
O8	0.203	-0.529	-0.105
N9	-1.406	1.176	0.086
H10	-0.777	1.851	-0.337
H11	-2.393	1.382	-0.037
C12	-1.129	-0.188	-0.011
O13	-1.977	-1.056	0.032

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0999	1.1009	1.0998	1.5289	2.1859	2.1767	2.4015	4.2348	3.9802	5.2363	3.7120	4.6304
H2	1.0999		1.7872	1.7838	2.1752	3.0984	2.5238	2.6542	4.7055	4.4663	5.6526	4.0047	4.7902
H3	1.1009	1.7872		1.7877	2.1687	2.5298	2.5117	3.3650	4.8607	4.4234	5.8694	4.5843	5.5978
H4	1.0998	1.7838	1.7877		2.1735	2.5286	3.0922	2.6628	4.6128	4.5566	5.5977	3.9365	4.6927
C5	1.5289	2.1752	2.1687	2.1735		1.1038	1.1078	1.4504	2.7371	2.4599	3.7430	2.4609	3.5654
H6	2.1859	3.0984	2.5298	2.5286	1.1038		1.7935	2.0981	2.6107	2.3460	3.6028	2.7079	3.8356
H7	2.1767	2.5238	2.5117	3.0922	1.1078	1.7935		2.1029	2.7898	2.1781	3.7064	2.8270	3.9761
O8	2.4015	2.6542	3.3650	2.6628	1.4504	2.0981	2.1029		2.3511	2.5840	3.2236	1.3773	2.2465
N9	4.2348	4.7055	4.8607	4.6128	2.7371	2.6107	2.7898	2.3511		1.0154	1.0160	1.3944	2.3046
H10	3.9802	4.4663	4.4234	4.5566	2.4599	2.3460	2.1781	2.5840	1.0154		1.7093	2.0942	3.1670
H11	5.2363	5.6526	5.8694	5.5977	3.7430	3.6028	3.7064	3.2236	1.0160	1.7093		2.0156	2.4747
C12	3.7120	4.0047	4.5843	3.9365	2.4609	2.7079	2.8270	1.3773	1.3944	2.0942	2.0156		1.2151
O13	4.6304	4.7902	5.5978	4.6927	3.5654	3.8356	3.9761	2.2465	2.3046	3.1670	2.4747	1.2151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.234	C1	C5	H7	110.267
C1	C5	O8	107.398	H2	C1	H3	108.600
H2	C1	H4	108.380	H2	C1	C5	110.619
H3	C1	H4	108.646	H3	C1	C5	110.042
H4	C1	C5	110.493	C5	O8	C12	120.962
H6	C5	H7	108.378	H6	C5	O8	109.710
H7	C5	O8	109.850	O8	C12	N9	116.044
O8	C12	O13	119.995	N9	C12	O13	123.901
H10	N9	H11	114.578	H10	N9	C12	119.868
H11	N9	C12	112.538

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.346
2	H	0.123
3	H	0.106
4	H	0.125
5	C	-0.047
6	H	0.106
7	H	0.087
8	O	-0.183
9	N	-0.519
10	H	0.235
11	H	0.249
12	C	0.401
13	O	-0.336

	x	y	z	Total
	2.200	3.905	-0.638	4.527
CHELPG
AIM
ESP

	x	y	z
x	9.428	0.223	-0.089
y	0.223	7.355	-0.091
z	-0.089	-0.091	5.230

<r²>	195.304
(<r²>)^1/2	13.975

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)