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	hartrees
Energy at 0K	-321.961835
Energy at 298.15K	-321.971304
Nuclear repulsion energy	249.061737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3948	3587	51.20
2	A	3829	3478	43.98
3	A	3261	2962	48.84
4	A	3244	2947	40.28
5	A	3220	2925	18.65
6	A	3178	2887	20.65
7	A	3162	2873	49.72
8	A	2000	1817	747.08
9	A	1785	1622	154.58
10	A	1656	1505	1.75
11	A	1620	1471	0.74
12	A	1598	1452	5.46
13	A	1572	1429	16.93
14	A	1529	1389	32.86
15	A	1476	1341	472.08
16	A	1429	1298	1.70
17	A	1287	1169	6.87
18	A	1271	1155	83.60
19	A	1223	1111	123.86
20	A	1194	1084	12.70
21	A	1063	966	5.94
22	A	940	854	15.27
23	A	900	818	1.96
24	A	877	797	59.37
25	A	633	576	22.91
26	A	602	547	6.15
27	A	574	521	98.74
28	A	408	371	14.29
29	A	393	357	138.53
30	A	282	256	0.66
31	A	231	210	2.57
32	A	106	96	0.39
33	A	95	86	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	2.540	-0.247	0.040
H2	2.672	-0.830	-0.864
H3	3.357	0.464	0.119
H4	2.577	-0.918	0.890
C5	1.218	0.487	0.007
H6	1.076	1.067	0.912
H7	1.186	1.160	-0.847
O8	0.195	-0.483	-0.107
N9	-1.418	1.134	0.068
H10	-0.815	1.824	-0.310
H11	-2.392	1.316	-0.013
C12	-1.098	-0.193	-0.010
O13	-1.906	-1.054	0.035

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0839	1.0858	1.0837	1.5129	2.1521	2.1447	2.3608	4.1920	3.9585	5.1734	3.6387	4.5189
H2	1.0839		1.7638	1.7590	2.1471	3.0502	2.4839	2.6128	4.6320	4.4176	5.5651	3.9179	4.6712
H3	1.0858	1.7638		1.7640	2.1421	2.4887	2.4760	3.3077	4.8218	4.4090	5.8124	4.5048	5.4782
H4	1.0837	1.7590	1.7640		2.1455	2.4892	3.0449	2.6183	4.5659	4.5241	5.5220	3.8526	4.5663
C5	1.5129	2.1471	2.1421	2.1455		1.0845	1.0875	1.4140	2.7145	2.4536	3.7030	2.4137	3.4837
H6	2.1521	3.0502	2.4887	2.4892	1.0845		1.7652	2.0539	2.6340	2.3754	3.5974	2.6771	3.7637
H7	2.1447	2.4839	2.4760	3.0449	1.0875	1.7652		2.0561	2.7602	2.1759	3.6766	2.7836	3.9041
O8	2.3608	2.6128	3.3077	2.6183	1.4140	2.0539	2.0561		2.2910	2.5272	3.1525	1.3293	2.1827
N9	4.1920	4.6320	4.8218	4.5659	2.7145	2.6340	2.7602	2.2910		0.9914	0.9935	1.3672	2.2419
H10	3.9585	4.4176	4.4090	4.5241	2.4536	2.3754	2.1759	2.5272	0.9914		1.6826	2.0593	3.0976
H11	5.1734	5.5651	5.8124	5.5220	3.7030	3.5974	3.6766	3.1525	0.9935	1.6826		1.9876	2.4198
C12	3.6387	3.9179	4.5048	3.8526	2.4137	2.6771	2.7836	1.3293	1.3672	2.0593	1.9876		1.1817
O13	4.5189	4.6712	5.4782	4.5663	3.4837	3.7637	3.9041	2.1827	2.2419	3.0976	2.4198	1.1817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.830	C1	C5	H7	110.050
C1	C5	O8	107.478	H2	C1	H3	108.762
H2	C1	H4	108.484	H2	C1	C5	110.465
H3	C1	H4	108.792	H3	C1	C5	109.946
H4	C1	C5	110.345	C5	O8	C12	123.223
H6	C5	H7	108.719	H6	C5	O8	109.882
H7	C5	O8	109.873	O8	C12	N9	116.332
O8	C12	O13	120.633	N9	C12	O13	123.014
H10	N9	H11	115.915	H10	N9	C12	120.805
H11	N9	C12	113.751

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/6-311G**

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	-0.235
2	H	0.108
3	H	0.090
4	H	0.110
5	C	0.040
6	H	0.101
7	H	0.077
8	O	-0.429
9	N	-0.529
10	H	0.225
11	H	0.242
12	C	0.672
13	O	-0.472

	x	y	z	Total
	2.544	4.646	-0.627	5.333
CHELPG
AIM
ESP

	x	y	z
x	7.692	0.334	-0.076
y	0.334	6.411	-0.065
z	-0.076	-0.065	4.850

<r²>	189.288
(<r²>)^1/2	13.758

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)