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	hartrees
Energy at 0K	-323.775385
Energy at 298.15K	-323.784497
Nuclear repulsion energy	246.285479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3585	35.91
2	A	3599	3473	23.69
3	A	3133	3023	20.13
4	A	3125	3016	18.91
5	A	3050	2944	13.51
6	A	3050	2943	23.93
7	A	2987	2883	40.88
8	A	1855	1790	458.84
9	A	1625	1568	115.97
10	A	1524	1470	1.41
11	A	1500	1447	3.06
12	A	1484	1432	4.56
13	A	1425	1375	6.72
14	A	1405	1356	14.73
15	A	1336	1289	350.67
16	A	1303	1257	1.97
17	A	1181	1139	4.63
18	A	1153	1113	24.33
19	A	1102	1063	96.50
20	A	1092	1054	55.05
21	A	988	953	12.88
22	A	858	828	11.89
23	A	833	804	0.66
24	A	776	749	29.96
25	A	576	556	25.81
26	A	553	534	4.29
27	A	534	515	72.17
28	A	395	381	101.96
29	A	376	363	17.96
30	A	254	246	0.44
31	A	215	207	2.26
32	A	112	108	0.87
33	A	88	85	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.559	-0.246	0.047
H2	2.700	-0.862	-0.844
H3	3.377	0.478	0.105
H4	2.603	-0.896	0.925
C5	1.225	0.477	-0.011
H6	1.071	1.092	0.885
H7	1.188	1.134	-0.892
O8	0.200	-0.517	-0.099
N9	-1.398	1.160	0.078
H10	-0.768	1.842	-0.309
H11	-2.378	1.366	-0.028
C12	-1.114	-0.187	-0.010
O13	-1.953	-1.049	0.030

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0930	1.0940	1.0930	1.5184	2.1688	2.1603	2.3793	4.1995	3.9443	5.1945	3.6740	4.5830
H2	1.0930		1.7766	1.7727	2.1599	3.0758	2.5048	2.6322	4.6622	4.4306	5.6058	3.9626	4.7384
H3	1.0940	1.7766		1.7770	2.1551	2.5097	2.4932	3.3355	4.8233	4.3831	5.8249	4.5414	5.5449
H4	1.0930	1.7727	1.7770		2.1584	2.5094	3.0700	2.6399	4.5774	4.5149	5.5534	3.8979	4.6459
C5	1.5184	2.1599	2.1551	2.1584		1.0969	1.1004	1.4303	2.7118	2.4342	3.7115	2.4314	3.5255
H6	2.1688	3.0758	2.5097	2.5094	1.0969		1.7813	2.0771	2.5986	2.3176	3.5791	2.6855	3.8028
H7	2.1603	2.5048	2.4932	3.0700	1.1004	1.7813		2.0813	2.7623	2.1606	3.6771	2.7974	3.9350
O8	2.3793	2.6322	3.3355	2.6399	1.4303	2.0771	2.0813		2.3229	2.5586	3.1932	1.3574	2.2213
N9	4.1995	4.6622	4.8233	4.5774	2.7118	2.5986	2.7623	2.3229		1.0063	1.0075	1.3798	2.2786
H10	3.9443	4.4306	4.3831	4.5149	2.4342	2.3176	2.1606	2.5586	1.0063		1.7029	2.0808	3.1436
H11	5.1945	5.6058	5.8249	5.5534	3.7115	3.5791	3.6771	3.1932	1.0075	1.7029		2.0029	2.4532
C12	3.6740	3.9626	4.5414	3.8979	2.4314	2.6855	2.7974	1.3574	1.3798	2.0808	2.0029		1.2035
O13	4.5830	4.7384	5.5449	4.6459	3.5255	3.8028	3.9350	2.2213	2.2786	3.1436	2.4532	1.2035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.023	C1	C5	H7	110.131
C1	C5	O8	107.545	H2	C1	H3	108.653
H2	C1	H4	108.372	H2	C1	C5	110.539
H3	C1	H4	108.692	H3	C1	C5	110.104
H4	C1	C5	110.426	C5	O8	C12	121.404
H6	C5	H7	108.320	H6	C5	O8	109.853
H7	C5	O8	109.969	O8	C12	N9	116.122
O8	C12	O13	120.197	N9	C12	O13	123.641
H10	N9	H11	115.477	H10	N9	C12	120.595
H11	N9	C12	113.144

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/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	-0.385
2	H	0.138
3	H	0.121
4	H	0.140
5	C	-0.058
6	H	0.120
7	H	0.102
8	O	-0.229
9	N	-0.567
10	H	0.257
11	H	0.269
12	C	0.467
13	O	-0.374

	x	y	z	Total
	2.298	4.076	-0.603	4.717
CHELPG
AIM
ESP

	x	y	z
x	8.826	0.237	-0.078
y	0.237	7.050	-0.073
z	-0.078	-0.073	5.109

<r²>	191.869
(<r²>)^1/2	13.852

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)