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	hartrees
Energy at 0K	-323.742778
Energy at 298.15K	-323.751930
Nuclear repulsion energy	247.411283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3595	34.25
2	A	3650	3483	22.06
3	A	3160	3016	26.87
4	A	3151	3007	24.86
5	A	3082	2941	27.71
6	A	3074	2934	16.97
7	A	3021	2884	47.43
8	A	1882	1796	554.83
9	A	1678	1602	145.84
10	A	1546	1475	1.34
11	A	1521	1452	4.53
12	A	1503	1435	8.60
13	A	1451	1384	9.41
14	A	1419	1354	44.91
15	A	1364	1301	374.19
16	A	1331	1270	1.55
17	A	1194	1140	5.50
18	A	1177	1123	39.09
19	A	1132	1080	96.07
20	A	1111	1061	41.51
21	A	1008	962	15.24
22	A	877	837	14.07
23	A	847	809	0.59
24	A	789	753	33.04
25	A	584	557	17.04
26	A	560	535	3.54
27	A	538	513	68.67
28	A	387	369	8.67
29	A	353	337	171.51
30	A	267	255	0.40
31	A	219	209	3.01
32	A	114	109	0.55
33	A	90	86	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	2.544	-0.245	0.047
H2	2.687	-0.861	-0.841
H3	3.363	0.475	0.106
H4	2.588	-0.893	0.923
C5	1.219	0.473	-0.011
H6	1.067	1.087	0.882
H7	1.181	1.125	-0.894
O8	0.199	-0.517	-0.097
N9	-1.388	1.154	0.069
H10	-0.750	1.847	-0.275
H11	-2.364	1.376	-0.008
C12	-1.109	-0.187	-0.010
O13	-1.947	-1.043	0.030

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0905	1.0919	1.0904	1.5083	2.1569	2.1491	2.3646	4.1733	3.9154	5.1690	3.6538	4.5615
H2	1.0905		1.7714	1.7672	2.1500	3.0638	2.4925	2.6192	4.6358	4.4118	5.5864	3.9437	4.7186
H3	1.0919	1.7714		1.7716	2.1479	2.5002	2.4866	3.3216	4.7996	4.3528	5.7989	4.5222	5.5235
H4	1.0904	1.7672	1.7716		2.1480	2.4973	3.0581	2.6243	4.5527	4.4819	5.5263	3.8778	4.6246
C5	1.5083	2.1500	2.1479	2.1480		1.0947	1.0979	1.4228	2.6952	2.4153	3.6947	2.4189	3.5101
H6	2.1569	3.0638	2.5002	2.4973	1.0947		1.7798	2.0690	2.5866	2.2842	3.5562	2.6741	3.7877
H7	2.1491	2.4925	2.4866	3.0581	1.0979	1.7798		2.0722	2.7440	2.1525	3.6629	2.7832	3.9169
O8	2.3646	2.6192	3.3216	2.6243	1.4228	2.0690	2.0722		2.3102	2.5536	3.1875	1.3521	2.2138
N9	4.1733	4.6358	4.7996	4.5527	2.6952	2.5866	2.7440	2.3102		1.0035	1.0041	1.3713	2.2676
H10	3.9154	4.4118	4.3528	4.4819	2.4153	2.2842	2.1525	2.5536	1.0035		1.7028	2.0823	3.1438
H11	5.1690	5.5864	5.7989	5.5263	3.6947	3.5562	3.6629	3.1875	1.0041	1.7028		2.0041	2.4553
C12	3.6538	3.9437	4.5222	3.8778	2.4189	2.6741	2.7832	1.3521	1.3713	2.0823	2.0041		1.1993
O13	4.5615	4.7186	5.5235	4.6246	3.5101	3.7877	3.9169	2.2138	2.2676	3.1438	2.4553	1.1993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.914	C1	C5	H7	110.097
C1	C5	O8	107.521	H2	C1	H3	108.522
H2	C1	H4	108.253	H2	C1	C5	110.614
H3	C1	H4	108.552	H3	C1	C5	110.368
H4	C1	C5	110.463	C5	O8	C12	121.302
H6	C5	H7	108.527	H6	C5	O8	109.859
H7	C5	O8	109.919	O8	C12	N9	116.049
O8	C12	O13	120.260	N9	C12	O13	123.659
H10	N9	H11	116.025	H10	N9	C12	121.750
H11	N9	C12	114.171

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: mPW1PW91/6-311G*

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	-0.660
2	H	0.240
3	H	0.223
4	H	0.242
5	C	-0.291
6	H	0.228
7	H	0.206
8	O	-0.302
9	N	-0.815
10	H	0.363
11	H	0.371
12	C	0.572
13	O	-0.377

	x	y	z	Total
	2.338	4.441	-0.596	5.055
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	190.452
(<r²>)^1/2	13.800

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)