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	hartrees
Energy at 0K	-319.345823
Energy at 298.15K	-319.354155
Nuclear repulsion energy	235.037160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3543	3278	4.46
2	A	3385	3132	1.41
3	A	3377	3124	1.01
4	A	3346	3096	6.68
5	A	3265	3021	6.86
6	A	3216	2976	0.85
7	A	3150	2914	10.31
8	A	1801	1666	78.79
9	A	1734	1604	26.79
10	A	1639	1517	2.25
11	A	1626	1505	3.17
12	A	1607	1487	4.82
13	A	1517	1404	0.70
14	A	1407	1302	26.69
15	A	1313	1215	6.25
16	A	1278	1183	94.61
17	A	1171	1084	6.72
18	A	1157	1071	5.65
19	A	1101	1019	126.29
20	A	1056	977	2.91
21	A	964	892	5.79
22	A	860	796	47.13
23	A	843	780	52.55
24	A	712	659	93.06
25	A	552	511	38.27
26	A	501	463	1.80
27	A	481	445	1.25
28	A	361	334	15.47
29	A	330	305	25.71
30	A	225	208	0.82
31	A	196	181	0.09
32	A	123	113	0.20
33	A	83	76	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	-2.638	-0.224	-0.127
H2	-2.860	-0.925	0.702
H3	-3.430	0.551	-0.161
H4	-2.647	-0.787	-1.081
C5	-1.243	0.457	0.092
H6	-1.000	1.158	-0.745
H7	-1.249	1.041	1.050
O8	-0.223	-0.654	0.162
N9	1.328	1.299	-0.165
H10	0.909	1.799	0.685
H11	2.382	1.456	-0.071
C12	1.155	-0.199	0.025
O13	2.092	-1.045	-0.058

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1083	1.1091	1.1081	1.5679	2.2307	2.2175	2.4703	4.2485	4.1637	5.2941	3.7965	4.8010
H2	1.1083		1.8030	1.8019	2.2133	3.1459	2.5662	2.7062	4.8208	4.6511	5.8094	4.1367	5.0114
H3	1.1091	1.8030		1.8031	2.2040	2.5717	2.5430	3.4417	4.8163	4.5939	5.8829	4.6502	5.7490
H4	1.1081	1.8019	1.8031		2.2123	2.5705	3.1370	2.7277	4.5812	4.7383	5.5982	4.0033	4.8548
C5	1.5679	2.2133	2.2040	2.2123		1.1190	1.1224	1.5097	2.7172	2.6048	3.7636	2.4870	3.6602
H6	2.2307	3.1459	2.5717	2.5705	1.1190		1.8164	2.1707	2.4034	2.4703	3.4619	2.6612	3.8587
H7	2.2175	2.5662	2.5430	3.1370	1.1224	1.8164		2.1714	2.8603	2.3163	3.8224	2.8926	4.0911
O8	2.4703	2.7062	3.4417	2.7277	1.5097	2.1707	2.1714		2.5149	2.7515	3.3598	1.4576	2.3574
N9	4.2485	4.8208	4.8163	4.5812	2.7172	2.4034	2.8603	2.5149		1.0709	1.0701	1.5197	2.4680
H10	4.1637	4.6511	4.5939	4.7383	2.6048	2.4703	2.3163	2.7515	1.0709		1.6903	2.1180	3.1681
H11	5.2941	5.8094	5.8829	5.5982	3.7636	3.4619	3.8224	3.3598	1.0701	1.6903		2.0618	2.5175
C12	3.7965	4.1367	4.6502	4.0033	2.4870	2.6612	2.8926	1.4576	1.5197	2.1180	2.0618		1.2649
O13	4.8010	5.0114	5.7490	4.8548	3.6602	3.8587	4.0911	2.3574	2.4680	3.1681	2.5175	1.2649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.143	C1	C5	H7	109.921
C1	C5	O8	106.761	H2	C1	H3	108.800
H2	C1	H4	108.774	H2	C1	C5	110.408
H3	C1	H4	108.825	H3	C1	C5	109.645
H4	C1	C5	110.350	C5	O8	C12	113.881
H6	C5	H7	108.268	H6	C5	O8	110.453
H7	C5	O8	110.303	O8	C12	N9	115.258
O8	C12	O13	119.804	N9	C12	O13	124.569
H10	N9	H11	104.276	H10	N9	C12	108.445
H11	N9	C12	104.169

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: BLYP/STO-3G

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	-0.214
2	H	0.082
3	H	0.079
4	H	0.084
5	C	-0.048
6	H	0.091
7	H	0.068
8	O	-0.145
9	N	-0.352
10	H	0.166
11	H	0.174
12	C	0.217
13	O	-0.201

	x	y	z	Total
	-1.270	2.393	1.201	2.963
CHELPG
AIM
ESP

	x	y	z
x	6.297	-0.274	-0.301
y	-0.274	4.295	0.169
z	-0.301	0.169	2.383

<r²>	203.043
(<r²>)^1/2	14.249

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)