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	hartrees
Energy at 0K	-323.684178
Energy at 298.15K	-323.693171
HF Energy	-323.684178
Nuclear repulsion energy	245.301618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3596	33.09
2	A	3529	3480	12.65
3	A	3075	3032	26.41
4	A	3066	3023	23.70
5	A	2994	2952	18.53
6	A	2993	2951	26.17
7	A	2935	2894	46.25
8	A	1782	1757	467.21
9	A	1594	1571	107.57
10	A	1490	1469	0.86
11	A	1473	1452	3.63
12	A	1457	1436	5.80
13	A	1392	1373	4.53
14	A	1375	1356	12.71
15	A	1289	1271	292.93
16	A	1280	1262	42.32
17	A	1149	1133	4.12
18	A	1123	1107	9.74
19	A	1065	1050	13.83
20	A	1040	1026	176.63
21	A	959	945	27.61
22	A	829	818	11.58
23	A	823	811	1.51
24	A	745	734	19.58
25	A	563	555	18.45
26	A	539	531	2.61
27	A	514	507	66.74
28	A	384	379	100.67
29	A	369	364	19.52
30	A	249	245	0.34
31	A	210	207	2.56
32	A	105	103	0.80
33	A	84	83	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	2.569	-0.246	0.036
H2	2.703	-0.862	-0.858
H3	3.384	0.483	0.083
H4	2.627	-0.893	0.915
C5	1.235	0.474	-0.005
H6	1.090	1.087	0.893
H7	1.181	1.126	-0.890
O8	0.200	-0.528	-0.079
N9	-1.399	1.167	0.074
H10	-0.750	1.846	-0.292
H11	-2.375	1.385	-0.054
C12	-1.122	-0.185	-0.009
O13	-1.970	-1.047	0.023

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0933	1.0948	1.0932	1.5164	2.1679	2.1606	2.3885	4.2118	3.9367	5.2064	3.6918	4.6087
H2	1.0933		1.7770	1.7745	2.1598	3.0764	2.5039	2.6423	4.6694	4.4239	5.6100	3.9759	4.7580
H3	1.0948	1.7770		1.7772	2.1511	2.5074	2.4936	3.3451	4.8319	4.3694	5.8310	4.5567	5.5687
H4	1.0932	1.7745	1.7772		2.1578	2.5072	3.0711	2.6485	4.6002	4.5128	5.5814	3.9262	4.6853
C5	1.5164	2.1598	2.1511	2.1578		1.0973	1.1006	1.4429	2.7246	2.4297	3.7232	2.4477	3.5478
H6	2.1679	3.0764	2.5074	2.5072	1.0973		1.7864	2.0843	2.6211	2.3160	3.6040	2.7060	3.8303
H7	2.1606	2.5039	2.4936	3.0711	1.1006	1.7864		2.0877	2.7541	2.1456	3.6616	2.7929	3.9351
O8	2.3885	2.6423	3.3451	2.6485	1.4429	2.0843	2.0877		2.3348	2.5657	3.2075	1.3676	2.2330
N9	4.2118	4.6694	4.8319	4.6002	2.7246	2.6211	2.7541	2.3348		1.0077	1.0082	1.3820	2.2874
H10	3.9367	4.4239	4.3694	4.5128	2.4297	2.3160	2.1456	2.5657	1.0077		1.7055	2.0837	3.1557
H11	5.2064	5.6100	5.8310	5.5814	3.7232	3.6040	3.6616	3.2075	1.0082	1.7055		2.0086	2.4672
C12	3.6918	3.9759	4.5567	3.9262	2.4477	2.7060	2.7929	1.3676	1.3820	2.0837	2.0086		1.2098
O13	4.6087	4.7580	5.5687	4.6853	3.5478	3.8303	3.9351	2.2330	2.2874	3.1557	2.4672	1.2098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.193	C1	C5	H7	110.164
C1	C5	O8	107.832	H2	C1	H3	108.582
H2	C1	H4	108.453	H2	C1	C5	110.564
H3	C1	H4	108.634	H3	C1	C5	110.194
H4	C1	C5	110.357	C5	O8	C12	121.742
H6	C5	H7	108.529	H6	C5	O8	109.497
H7	C5	O8	109.613	O8	C12	N9	116.782
O8	C12	O13	119.797	N9	C12	O13	123.421
H10	N9	H11	114.831	H10	N9	C12	119.891
H11	N9	C12	112.805

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B97D3/cc-pVTZ

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	-0.250
2	H	0.095
3	H	0.079
4	H	0.097
5	C	0.037
6	H	0.070
7	H	0.050
8	O	-0.186
9	N	-0.224
10	H	0.144
11	H	0.159
12	C	0.240
13	O	-0.310

	x	y	z	Total
	2.382	4.178	-0.583	4.845
CHELPG
AIM
ESP

	x	y	z
x	9.999	0.237	-0.048
y	0.237	7.954	-0.054
z	-0.048	-0.054	5.798

<r²>	193.636
(<r²>)^1/2	13.915

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)