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	hartrees
Energy at 0K	-323.671316
Energy at 298.15K	-323.680412
HF Energy	-323.671316
Nuclear repulsion energy	246.549952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3603	55.35
2	A	3654	3481	35.75
3	A	3175	3025	19.28
4	A	3164	3014	19.05
5	A	3095	2948	23.92
6	A	3078	2932	15.74
7	A	3030	2887	41.44
8	A	1865	1777	632.76
9	A	1659	1580	153.29
10	A	1526	1454	1.37
11	A	1507	1435	4.09
12	A	1495	1424	8.60
13	A	1452	1383	12.21
14	A	1419	1352	81.01
15	A	1372	1307	372.19
16	A	1321	1258	1.26
17	A	1182	1126	5.48
18	A	1175	1119	56.69
19	A	1136	1082	94.49
20	A	1112	1059	15.44
21	A	1010	962	9.49
22	A	880	838	10.14
23	A	845	805	0.41
24	A	777	740	29.07
25	A	584	556	9.35
26	A	568	541	7.22
27	A	529	504	62.76
28	A	398	379	14.80
29	A	352	335	163.07
30	A	248	237	0.46
31	A	223	213	2.87
32	A	92	88	1.88
33	A	79	75	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	2.562	-0.243	0.042
H2	2.701	-0.826	-0.872
H3	3.382	0.475	0.127
H4	2.600	-0.923	0.896
C5	1.235	0.487	0.008
H6	1.078	1.064	0.926
H7	1.199	1.168	-0.854
O8	0.205	-0.501	-0.115
N9	-1.430	1.153	0.073
H10	-0.836	1.841	-0.360
H11	-2.420	1.324	-0.020
C12	-1.107	-0.186	0.003
O13	-1.934	-1.065	0.031

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0925	1.0939	1.0924	1.5153	2.1664	2.1564	2.3758	4.2292	4.0070	5.2230	3.6694	4.5704
H2	1.0925		1.7763	1.7736	2.1560	3.0722	2.4961	2.6280	4.6772	4.4599	5.6191	3.9593	4.7283
H3	1.0939	1.7763		1.7772	2.1507	2.5086	2.4911	3.3322	4.8599	4.4606	5.8656	4.5390	5.5356
H4	1.0924	1.7736	1.7772		2.1540	2.5030	3.0652	2.6334	4.6071	4.5855	5.5755	3.8833	4.6179
C5	1.5153	2.1560	2.1507	2.1540		1.0955	1.0992	1.4320	2.7475	2.5018	3.7494	2.4362	3.5284
H6	2.1664	3.0722	2.5086	2.5030	1.0955		1.7870	2.0725	2.6504	2.4335	3.6328	2.6808	3.7956
H7	2.1564	2.4961	2.4911	3.0652	1.0992	1.7870		2.0783	2.7884	2.2005	3.7177	2.8083	3.9482
O8	2.3758	2.6280	3.3322	2.6334	1.4320	2.0725	2.0783		2.3336	2.5755	3.1989	1.3548	2.2173
N9	4.2292	4.6772	4.8599	4.6071	2.7475	2.6504	2.7884	2.3336		1.0075	1.0090	1.3789	2.2749
H10	4.0070	4.4599	4.4606	4.5855	2.5018	2.4335	2.2005	2.5755	1.0075		1.7006	2.0775	3.1317
H11	5.2230	5.6191	5.8656	5.5755	3.7494	3.6328	3.7177	3.1989	1.0090	1.7006		2.0012	2.4386
C12	3.6694	3.9593	4.5390	3.8833	2.4362	2.6808	2.8083	1.3548	1.3789	2.0775	2.0012		1.2075
O13	4.5704	4.7283	5.5356	4.6179	3.5284	3.7956	3.9482	2.2173	2.2749	3.1317	2.4386	1.2075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.137	C1	C5	H7	110.119
C1	C5	O8	107.402	H2	C1	H3	108.675
H2	C1	H4	108.541	H2	C1	C5	110.489
H3	C1	H4	108.764	H3	C1	C5	109.987
H4	C1	C5	110.336	C5	O8	C12	121.877
H6	C5	H7	109.028	H6	C5	O8	109.450
H7	C5	O8	109.683	O8	C12	N9	117.220
O8	C12	O13	119.739	N9	C12	O13	123.038
H10	N9	H11	114.994	H10	N9	C12	120.241
H11	N9	C12	112.957

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.625
2	H	0.181
3	H	0.162
4	H	0.183
5	C	-0.006
6	H	0.163
7	H	0.137
8	O	-0.381
9	N	-0.638
10	H	0.299
11	H	0.345
12	C	0.696
13	O	-0.515

	x	y	z	Total
	2.704	4.688	-0.543	5.439
CHELPG
AIM
ESP

	x	y	z
x	9.098	0.382	-0.075
y	0.382	7.719	-0.016
z	-0.075	-0.016	5.811

<r²>	192.108
(<r²>)^1/2	13.860

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)