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	hartrees
Energy at 0K	-323.641761
Energy at 298.15K	-323.650805
Nuclear repulsion energy	242.754916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3769	3626	37.70
2	A	3638	3499	31.80
3	A	3159	3039	23.86
4	A	3142	3022	22.38
5	A	3071	2954	38.62
6	A	3063	2947	16.26
7	A	3022	2907	30.69
8	A	1773	1706	454.72
9	A	1678	1615	110.43
10	A	1561	1502	2.35
11	A	1545	1487	9.17
12	A	1529	1471	7.34
13	A	1465	1409	7.09
14	A	1427	1373	23.23
15	A	1332	1281	384.98
16	A	1317	1267	0.08
17	A	1183	1138	5.67
18	A	1159	1115	4.81
19	A	1099	1058	8.36
20	A	1065	1024	120.55
21	A	986	949	49.51
22	A	865	833	0.93
23	A	826	794	16.83
24	A	747	719	90.11
25	A	580	557	168.92
26	A	563	541	4.42
27	A	540	519	8.91
28	A	419	403	126.36
29	A	372	358	0.93
30	A	248	239	0.06
31	A	206	198	3.76
32	A	99	95	0.43
33	A	69	67	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.590	-0.260	0.000
H2	2.664	-0.897	-0.886
H3	3.431	0.443	0.000
H4	2.664	-0.896	0.887
C5	1.272	0.494	-0.000
H6	1.177	1.124	0.895
H7	1.177	1.124	-0.895
O8	0.209	-0.520	-0.000
N9	-1.431	1.165	0.000
H10	-0.744	1.897	0.000
H11	-2.405	1.418	0.000
C12	-1.139	-0.178	0.000
O13	-1.994	-1.068	0.000

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0935	1.0958	1.0935	1.5189	2.1712	2.1712	2.3955	4.2665	3.9711	5.2700	3.7303	4.6544
H2	1.0935		1.7794	1.7730	2.1581	3.0767	2.5084	2.6373	4.6698	4.4949	5.6431	3.9708	4.7446
H3	1.0958	1.7794		1.7794	2.1591	2.5187	2.5187	3.3627	4.9153	4.4205	5.9170	4.6119	5.6307
H4	1.0935	1.7730	1.7794		2.1581	2.5083	3.0767	2.6374	4.6694	4.4945	5.6426	3.9705	4.7443
C5	1.5189	2.1581	2.1591	2.1581		1.0984	1.0983	1.4698	2.7853	2.4559	3.7918	2.5035	3.6203
H6	2.1712	3.0767	2.5187	2.5083	1.0984		1.7903	2.1076	2.7577	2.2555	3.7040	2.8038	3.9568
H7	2.1712	2.5084	2.5187	3.0767	1.0983	1.7903		2.1075	2.7584	2.2562	3.7047	2.8042	3.9572
O8	2.3955	2.6373	3.3627	2.6374	1.4698	2.1076	2.1075		2.3513	2.5984	3.2544	1.3906	2.2695
N9	4.2665	4.6698	4.9153	4.6694	2.7853	2.7577	2.7584	2.3513		1.0049	1.0065	1.3744	2.3021
H10	3.9711	4.4949	4.4205	4.4945	2.4559	2.2555	2.2562	2.5984	1.0049		1.7294	2.1131	3.2178
H11	5.2700	5.6431	5.9170	5.6426	3.7918	3.7040	3.7047	3.2544	1.0065	1.7294		2.0378	2.5199
C12	3.7303	3.9708	4.6119	3.9705	2.5035	2.8038	2.8042	1.3906	1.3744	2.1131	2.0378		1.2333
O13	4.6544	4.7446	5.6307	4.7443	3.6203	3.9568	3.9572	2.2695	2.3021	3.2178	2.5199	1.2333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.090	C1	C5	H7	111.093
C1	C5	O8	106.540	H2	C1	H3	108.740
H2	C1	H4	108.334	H2	C1	C5	110.344
H3	C1	H4	108.741	H3	C1	C5	110.286
H4	C1	C5	110.343	C5	O8	C12	122.114
H6	C5	H7	109.177	H6	C5	O8	109.448
H7	C5	O8	109.444	O8	C12	N9	116.499
O8	C12	O13	119.626	N9	C12	O13	123.875
H10	N9	H11	118.588	H10	N9	C12	124.544
H11	N9	C12	116.868

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3LYP/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	-0.405
2	H	0.167
3	H	0.138
4	H	0.167
5	C	-0.042
6	H	0.145
7	H	0.145
8	O	-0.499
9	N	-0.736
10	H	0.329
11	H	0.345
12	C	0.680
13	O	-0.433

	x	y	z	Total
	2.574	5.155	0.000	5.761
CHELPG
AIM
ESP

	x	y	z
x	8.481	0.493	-0.001
y	0.493	6.740	0.000
z	-0.001	0.000	4.292

<r²>	197.687
(<r²>)^1/2	14.060

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)