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	hartrees
Energy at 0K	-322.013902
Energy at 298.15K	-322.023321
HF Energy	-322.013902
Nuclear repulsion energy	249.390061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3961	3590	57.37
2	A	3837	3478	47.99
3	A	3254	2950	42.42
4	A	3239	2936	35.82
5	A	3208	2907	18.36
6	A	3176	2878	19.32
7	A	3158	2862	45.21
8	A	1968	1784	751.86
9	A	1779	1612	148.90
10	A	1654	1499	1.43
11	A	1618	1467	0.76
12	A	1600	1450	5.40
13	A	1567	1421	14.70
14	A	1531	1388	30.20
15	A	1476	1338	460.31
16	A	1426	1293	1.37
17	A	1287	1167	5.49
18	A	1269	1151	87.00
19	A	1218	1104	114.45
20	A	1190	1079	12.48
21	A	1062	962	4.68
22	A	938	851	10.79
23	A	898	814	0.92
24	A	876	794	45.12
25	A	633	574	19.46
26	A	605	548	6.37
27	A	564	511	61.39
28	A	407	369	2.12
29	A	362	328	173.32
30	A	278	252	0.47
31	A	230	209	2.99
32	A	108	98	0.57
33	A	96	87	1.88

Atom	x (Å)	y (Å)	z (Å)
C1	2.547	-0.239	0.034
H2	2.675	-0.814	-0.873
H3	3.364	0.467	0.116
H4	2.589	-0.916	0.877
C5	1.227	0.496	0.014
H6	1.083	1.062	0.923
H7	1.187	1.172	-0.833
O8	0.200	-0.475	-0.109
N9	-1.454	1.122	0.073
H10	-0.885	1.803	-0.362
H11	-2.430	1.258	-0.040
C12	-1.094	-0.188	0.007
O13	-1.886	-1.063	0.028

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0815	1.0834	1.0813	1.5110	2.1512	2.1429	2.3625	4.2263	4.0130	5.1973	3.6411	4.5083
H2	1.0815		1.7585	1.7547	2.1448	3.0465	2.4818	2.6123	4.6577	4.4478	5.5719	3.9208	4.6556
H3	1.0834	1.7585		1.7589	2.1395	2.4919	2.4765	3.3084	4.8624	4.4793	5.8494	4.5070	5.4688
H4	1.0813	1.7547	1.7589		2.1429	2.4868	3.0408	2.6211	4.5983	4.5819	5.5453	3.8535	4.5565
C5	1.5110	2.1448	2.1395	2.1429		1.0805	1.0846	1.4182	2.7537	2.5119	3.7356	2.4195	3.4813
H6	2.1512	3.0465	2.4919	2.4868	1.0805		1.7623	2.0507	2.6759	2.4640	3.6473	2.6721	3.7591
H7	2.1429	2.4818	2.4765	3.0408	1.0846	1.7623		2.0521	2.7930	2.2169	3.7042	2.7857	3.8965
O8	2.3625	2.6123	3.3084	2.6211	1.4182	2.0507	2.0521		2.3066	2.5356	3.1501	1.3307	2.1717
N9	4.2263	4.6577	4.8624	4.5983	2.7537	2.6759	2.7930	2.3066		0.9880	0.9916	1.3605	2.2284
H10	4.0130	4.4478	4.4793	4.5819	2.5119	2.4640	2.2169	2.5356	0.9880		1.6696	2.0354	3.0608
H11	5.1973	5.5719	5.8494	5.5453	3.7356	3.6473	3.7042	3.1501	0.9916	1.6696		1.9688	2.3848
C12	3.6411	3.9208	4.5070	3.8535	2.4195	2.6721	2.7857	1.3307	1.3605	2.0354	1.9688		1.1805
O13	4.5083	4.6556	5.4688	4.5565	3.4813	3.7591	3.8965	2.1717	2.2284	3.0608	2.3848	1.1805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.130	C1	C5	H7	110.220
C1	C5	O8	107.479	H2	C1	H3	108.647
H2	C1	H4	108.452	H2	C1	C5	110.555
H3	C1	H4	108.691	H3	C1	C5	110.022
H4	C1	C5	110.420	C5	O8	C12	123.301
H6	C5	H7	108.973	H6	C5	O8	109.576
H7	C5	O8	109.437	O8	C12	N9	117.982
O8	C12	O13	119.603	N9	C12	O13	122.405
H10	N9	H11	115.001	H10	N9	C12	119.303
H11	N9	C12	112.711

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/Def2TZVPP

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	-0.172
2	H	0.068
3	H	0.050
4	H	0.070
5	C	0.110
6	H	0.070
7	H	0.043
8	O	-0.325
9	N	-0.424
10	H	0.177
11	H	0.211
12	C	0.599
13	O	-0.476

	x	y	z	Total
	2.716	4.652	-0.541	5.413
CHELPG
AIM
ESP

	x	y	z
x	8.374	0.289	-0.040
y	0.289	7.068	-0.030
z	-0.040	-0.030	5.498

<r²>	189.199
(<r²>)^1/2	13.755

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)