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	hartrees
Energy at 0K	-323.557094
Energy at 298.15K	-323.566229
Nuclear repulsion energy	244.059221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3614	47.14
2	A	3683	3486	37.39
3	A	3197	3027	18.68
4	A	3181	3011	18.53
5	A	3103	2937	35.99
6	A	3091	2926	14.35
7	A	3048	2885	29.81
8	A	1806	1710	484.36
9	A	1691	1601	125.04
10	A	1567	1484	2.43
11	A	1551	1469	9.82
12	A	1534	1452	8.99
13	A	1472	1393	7.83
14	A	1441	1364	51.76
15	A	1361	1289	377.11
16	A	1329	1258	0.10
17	A	1194	1130	6.48
18	A	1174	1111	6.18
19	A	1117	1058	17.46
20	A	1099	1040	109.59
21	A	1011	957	31.25
22	A	871	825	1.01
23	A	848	802	16.88
24	A	764	723	106.10
25	A	598	566	193.70
26	A	568	538	4.81
27	A	551	521	8.86
28	A	434	411	107.48
29	A	377	357	1.12
30	A	249	236	0.11
31	A	208	197	4.02
32	A	105	99	0.32
33	A	71	67	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.574	-0.260	0.000
H2	2.646	-0.896	-0.884
H3	3.414	0.440	-0.000
H4	2.646	-0.895	0.885
C5	1.262	0.491	-0.000
H6	1.168	1.120	0.894
H7	1.168	1.119	-0.894
O8	0.207	-0.516	-0.000
N9	-1.420	1.160	0.000
H10	-0.732	1.889	0.000
H11	-2.391	1.414	0.000
C12	-1.131	-0.177	0.000
O13	-1.984	-1.063	0.000

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0915	1.0936	1.0915	1.5119	2.1630	2.1632	2.3803	4.2383	3.9436	5.2392	3.7056	4.6279
H2	1.0915		1.7763	1.7695	2.1497	3.0673	2.4991	2.6218	4.6409	4.4671	5.6114	3.9452	4.7168
H3	1.0936	1.7763		1.7763	2.1527	2.5108	2.5107	3.3460	4.8865	4.3921	5.8854	4.5862	5.6029
H4	1.0915	1.7695	1.7763		2.1498	2.4987	3.0674	2.6223	4.6407	4.4667	5.6112	3.9453	4.7172
C5	1.5119	2.1497	2.1527	2.1498		1.0969	1.0970	1.4580	2.7633	2.4356	3.7671	2.4839	3.5981
H6	2.1630	3.0673	2.5108	2.4987	1.0969		1.7880	2.0972	2.7378	2.2365	3.6808	2.7865	3.9363
H7	2.1632	2.4991	2.5107	3.0674	1.0970	1.7880		2.0971	2.7381	2.2372	3.6812	2.7867	3.9364
O8	2.3803	2.6218	3.3460	2.6223	1.4580	2.0972	2.0971		2.3358	2.5828	3.2367	1.3804	2.2583
N9	4.2383	4.6409	4.8865	4.6407	2.7633	2.7378	2.7381	2.3358		1.0023	1.0038	1.3677	2.2928
H10	3.9436	4.4671	4.3921	4.4667	2.4356	2.2365	2.2372	2.5828	1.0023		1.7250	2.1046	3.2063
H11	5.2392	5.6114	5.8854	5.6112	3.7671	3.6808	3.6812	3.2367	1.0038	1.7250		2.0296	2.5098
C12	3.7056	3.9452	4.5862	3.9453	2.4839	2.7865	2.7867	1.3804	1.3677	2.1046	2.0296		1.2295
O13	4.6279	4.7168	5.6029	4.7172	3.5981	3.9363	3.9364	2.2583	2.2928	3.2063	2.5098	1.2295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.017	C1	C5	H7	111.027
C1	C5	O8	106.528	H2	C1	H3	108.763
H2	C1	H4	108.306	H2	C1	C5	110.280
H3	C1	H4	108.762	H3	C1	C5	110.394
H4	C1	C5	110.282	C5	O8	C12	122.088
H6	C5	H7	109.179	H6	C5	O8	109.530
H7	C5	O8	109.516	O8	C12	N9	116.410
O8	C12	O13	119.717	N9	C12	O13	123.873
H10	N9	H11	118.601	H10	N9	C12	124.531
H11	N9	C12	116.868

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: mPW1PW91/6-31G

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	-0.489
2	H	0.197
3	H	0.167
4	H	0.197
5	C	-0.101
6	H	0.175
7	H	0.175
8	O	-0.521
9	N	-0.800
10	H	0.355
11	H	0.370
12	C	0.729
13	O	-0.454

	x	y	z	Total
	2.638	5.241	0.001	5.867
CHELPG
AIM
ESP

	x	y	z
x	8.253	0.494	0.000
y	0.494	6.643	0.000
z	0.000	0.000	4.280

<r²>	195.525
(<r²>)^1/2	13.983

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)