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	hartrees
Energy at 0K	-323.366381
Energy at 298.15K	-323.375401
Nuclear repulsion energy	244.423746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3549	30.94
2	A	3493	3435	11.69
3	A	3091	3040	18.16
4	A	3082	3031	17.57
5	A	3003	2954	13.63
6	A	2996	2946	26.57
7	A	2926	2878	46.82
8	A	1818	1788	400.39
9	A	1605	1578	117.46
10	A	1500	1475	1.12
11	A	1482	1457	5.36
12	A	1466	1442	6.46
13	A	1398	1375	5.04
14	A	1372	1350	28.86
15	A	1302	1280	310.96
16	A	1273	1252	5.15
17	A	1148	1129	4.80
18	A	1129	1110	12.71
19	A	1074	1056	10.90
20	A	1064	1046	142.87
21	A	968	952	22.31
22	A	836	823	13.42
23	A	821	807	1.75
24	A	734	722	33.12
25	A	561	551	73.66
26	A	539	531	38.32
27	A	534	526	33.05
28	A	412	405	96.04
29	A	370	364	5.47
30	A	259	255	0.56
31	A	211	208	2.14
32	A	115	113	1.10
33	A	90	89	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	2.568	-0.247	0.055
H2	2.721	-0.864	-0.845
H3	3.392	0.483	0.124
H4	2.607	-0.906	0.937
C5	1.232	0.474	-0.011
H6	1.063	1.089	0.893
H7	1.201	1.141	-0.898
O8	0.204	-0.532	-0.115
N9	-1.390	1.175	0.086
H10	-0.762	1.850	-0.348
H11	-2.380	1.387	-0.022
C12	-1.121	-0.184	-0.013
O13	-1.977	-1.051	0.037

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1018	1.1029	1.1017	1.5201	2.1803	2.1696	2.3876	4.2063	3.9561	5.2117	3.6911	4.6162
H2	1.1018		1.7900	1.7867	2.1689	3.0959	2.5171	2.6421	4.6826	4.4435	5.6361	3.9901	4.7841
H3	1.1029	1.7900		1.7904	2.1641	2.5260	2.5058	3.3542	4.8318	4.3982	5.8440	4.5645	5.5848
H4	1.1017	1.7867	1.7904		2.1667	2.5228	3.0883	2.6500	4.5860	4.5381	5.5719	3.9150	4.6743
C5	1.5201	2.1689	2.1641	2.1667		1.1063	1.1105	1.4421	2.7157	2.4457	3.7255	2.4438	3.5537
H6	2.1803	3.0959	2.5260	2.5228	1.1063		1.7973	2.0932	2.5840	2.3343	3.5752	2.6861	3.8157
H7	2.1696	2.5171	2.5058	3.0883	1.1105	1.7973		2.0994	2.7716	2.1582	3.6947	2.8167	3.9727
O8	2.3876	2.6421	3.3542	2.6500	1.4421	2.0932	2.0994		2.3440	2.5806	3.2194	1.3740	2.2472
N9	4.2063	4.6826	4.8318	4.5860	2.7157	2.5840	2.7716	2.3440		1.0186	1.0181	1.3889	2.3032
H10	3.9561	4.4435	4.3982	4.5381	2.4457	2.3343	2.1582	2.5806	1.0186		1.7144	2.0923	3.1689
H11	5.2117	5.6361	5.8440	5.5719	3.7255	3.5752	3.6947	3.2194	1.0181	1.7144		2.0125	2.4716
C12	3.6911	3.9901	4.5645	3.9150	2.4438	2.6861	2.8167	1.3740	1.3889	2.0923	2.0125		1.2195
O13	4.6162	4.7841	5.5848	4.6743	3.5537	3.8157	3.9727	2.2472	2.3032	3.1689	2.4716	1.2195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.245	C1	C5	H7	110.150
C1	C5	O8	107.388	H2	C1	H3	108.567
H2	C1	H4	108.360	H2	C1	C5	110.616
H3	C1	H4	108.613	H3	C1	C5	110.175
H4	C1	C5	110.448	C5	O8	C12	120.383
H6	C5	H7	108.335	H6	C5	O8	109.741
H7	C5	O8	109.981	O8	C12	N9	116.066
O8	C12	O13	119.989	N9	C12	O13	123.884
H10	N9	H11	114.659	H10	N9	C12	119.919
H11	N9	C12	112.549

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.498
2	H	0.184
3	H	0.164
4	H	0.186
5	C	-0.103
6	H	0.170
7	H	0.145
8	O	-0.401
9	N	-0.735
10	H	0.330
11	H	0.347
12	C	0.662
13	O	-0.452

	x	y	z	Total
	2.221	4.077	-0.728	4.700
CHELPG
AIM
ESP

	x	y	z
x	8.925	0.315	-0.132
y	0.315	7.018	-0.091
z	-0.132	-0.091	4.783

<r²>	193.854
(<r²>)^1/2	13.923

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)