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	hartrees
Energy at 0K	-321.845142
Energy at 298.15K	-321.854169
Nuclear repulsion energy	243.828020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3570	43.32
2	A	3592	3453	30.25
3	A	3166	3043	15.60
4	A	3153	3031	14.99
5	A	3076	2957	10.63
6	A	3063	2944	37.89
7	A	3020	2902	27.83
8	A	1828	1757	394.57
9	A	1681	1616	111.33
10	A	1575	1513	3.66
11	A	1562	1501	10.58
12	A	1544	1484	8.04
13	A	1459	1402	12.12
14	A	1417	1362	27.98
15	A	1328	1276	0.76
16	A	1318	1267	360.89
17	A	1178	1132	4.38
18	A	1157	1112	12.34
19	A	1093	1051	13.39
20	A	1076	1034	118.71
21	A	982	944	18.02
22	A	877	843	1.49
23	A	835	803	20.69
24	A	783	753	83.40
25	A	574	551	158.61
26	A	562	540	5.60
27	A	548	527	5.31
28	A	411	395	130.33
29	A	374	360	1.02
30	A	250	241	0.01
31	A	208	200	3.74
32	A	108	104	0.27
33	A	33	32	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-2.573	-0.262	0.000
H2	-2.632	-0.899	0.888
H3	-3.414	0.439	0.001
H4	-2.632	-0.898	-0.888
C5	-1.249	0.491	0.000
H6	-1.165	1.123	-0.895
H7	-1.165	1.122	0.896
O8	-0.208	-0.536	-0.000
N9	1.394	1.168	0.000
H10	0.684	1.885	-0.000
H11	2.365	1.448	0.000
C12	1.138	-0.179	-0.000
O13	1.996	-1.050	0.000

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0937	1.0955	1.0937	1.5230	2.1686	2.1686	2.3811	4.2171	3.9011	5.2262	3.7116	4.6363
H2	1.0937		1.7858	1.7758	2.1518	3.0688	2.4974	2.6074	4.6118	4.4195	5.5918	3.9392	4.7148
H3	1.0955	1.7858		1.7858	2.1654	2.5153	2.5154	3.3516	4.8630	4.3456	5.8667	4.5935	5.6113
H4	1.0937	1.7758	1.7858		2.1518	2.4974	3.0688	2.6073	4.6119	4.4193	5.5921	3.9394	4.7152
C5	1.5230	2.1518	2.1654	2.1518		1.0993	1.0993	1.4626	2.7287	2.3835	3.7392	2.4790	3.5924
H6	2.1686	3.0688	2.5153	2.4974	1.0993		1.7911	2.1142	2.7117	2.1912	3.6568	2.7927	3.9392
H7	2.1686	2.4974	2.5154	3.0688	1.0993	1.7911		2.1142	2.7114	2.1915	3.6563	2.7922	3.9385
O8	2.3811	2.6074	3.3516	2.6073	1.4626	2.1142	2.1142		2.3388	2.5798	3.2493	1.3919	2.2627
N9	4.2171	4.6118	4.8630	4.6119	2.7287	2.7117	2.7114	2.3388		1.0085	1.0108	1.3712	2.2987
H10	3.9011	4.4195	4.3456	4.4193	2.3835	2.1912	2.1915	2.5798	1.0085		1.7368	2.1126	3.2147
H11	5.2262	5.5918	5.8667	5.5921	3.7392	3.6568	3.6563	3.2493	1.0108	1.7368		2.0383	2.5258
C12	3.7116	3.9392	4.5935	3.9394	2.4790	2.7927	2.7922	1.3919	1.3712	2.1126	2.0383		1.2232
O13	4.6363	4.7148	5.6113	4.7152	3.5924	3.9392	3.9385	2.2627	2.2987	3.2147	2.5258	1.2232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.541	C1	C5	H7	110.543
C1	C5	O8	105.775	H2	C1	H3	109.323
H2	C1	H4	108.551	H2	C1	C5	109.547
H3	C1	H4	109.323	H3	C1	C5	110.519
H4	C1	C5	109.546	C5	O8	C12	120.536
H6	C5	H7	109.108	H6	C5	O8	110.424
H7	C5	O8	110.423	O8	C12	N9	115.651
O8	C12	O13	119.684	N9	C12	O13	124.665
H10	N9	H11	118.646	H10	N9	C12	124.488
H11	N9	C12	116.866

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3PW91/3-21G

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	-0.628
2	H	0.241
3	H	0.211
4	H	0.241
5	C	-0.209
6	H	0.213
7	H	0.213
8	O	-0.515
9	N	-0.820
10	H	0.339
11	H	0.347
12	C	0.885
13	O	-0.517

	x	y	z	Total
	-2.271	4.821	-0.000	5.329
CHELPG
AIM
ESP

<r²>	194.837
(<r²>)^1/2	13.958

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)