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	hartrees
Energy at 0K	-323.636630
Energy at 298.15K	-323.645739
Nuclear repulsion energy	246.415319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3598	45.29
2	A	3628	3477	25.29
3	A	3164	3033	17.88
4	A	3155	3023	17.71
5	A	3072	2945	27.49
6	A	3070	2942	13.27
7	A	3006	2881	44.13
8	A	1879	1801	483.76
9	A	1631	1563	147.91
10	A	1531	1467	1.62
11	A	1509	1446	4.25
12	A	1492	1430	6.05
13	A	1438	1378	8.83
14	A	1408	1350	55.91
15	A	1354	1297	342.70
16	A	1308	1254	0.91
17	A	1181	1131	5.28
18	A	1163	1115	44.33
19	A	1119	1073	79.53
20	A	1097	1052	32.43
21	A	999	957	12.11
22	A	869	833	12.46
23	A	838	803	1.07
24	A	771	739	36.98
25	A	576	552	22.99
26	A	556	533	9.00
27	A	537	514	74.69
28	A	386	370	53.14
29	A	371	356	99.06
30	A	262	251	0.46
31	A	216	207	2.46
32	A	112	107	1.14
33	A	87	84	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	2.554	-0.247	0.050
H2	2.700	-0.855	-0.846
H3	3.372	0.477	0.118
H4	2.595	-0.903	0.922
C5	1.224	0.474	-0.008
H6	1.067	1.083	0.892
H7	1.192	1.138	-0.885
O8	0.201	-0.518	-0.108
N9	-1.393	1.160	0.073
H10	-0.763	1.848	-0.305
H11	-2.375	1.368	-0.007
C12	-1.111	-0.184	-0.011
O13	-1.955	-1.049	0.035

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0930	1.0941	1.0929	1.5139	2.1648	2.1556	2.3737	4.1896	3.9384	5.1871	3.6662	4.5797
H2	1.0930		1.7760	1.7725	2.1563	3.0730	2.5000	2.6279	4.6537	4.4260	5.6043	3.9592	4.7418
H3	1.0941	1.7760		1.7764	2.1519	2.5058	2.4890	3.3309	4.8136	4.3765	5.8172	4.5336	5.5417
H4	1.0929	1.7725	1.7764		2.1545	2.5056	3.0664	2.6344	4.5690	4.5107	5.5429	3.8889	4.6379
C5	1.5139	2.1563	2.1519	2.1545		1.0976	1.1010	1.4282	2.7060	2.4333	3.7083	2.4261	3.5249
H6	2.1648	3.0730	2.5058	2.5056	1.0976		1.7826	2.0762	2.5935	2.3165	3.5691	2.6770	3.7961
H7	2.1556	2.5000	2.4890	3.0664	1.1010	1.7826		2.0810	2.7572	2.1590	3.6811	2.7964	3.9414
O8	2.3737	2.6279	3.3309	2.6344	1.4282	2.0762	2.0810		2.3207	2.5618	3.1943	1.3573	2.2249
N9	4.1896	4.6537	4.8136	4.5690	2.7060	2.5935	2.7572	2.3207		1.0070	1.0076	1.3756	2.2790
H10	3.9384	4.4260	4.3765	4.5107	2.4333	2.3165	2.1590	2.5618	1.0070		1.7084	2.0826	3.1506
H11	5.1871	5.6043	5.8172	5.5429	3.7083	3.5691	3.6811	3.1943	1.0076	1.7084		2.0021	2.4536
C12	3.6662	3.9592	4.5336	3.8889	2.4261	2.6770	2.7964	1.3573	1.3756	2.0826	2.0021		1.2087
O13	4.5797	4.7418	5.5417	4.6379	3.5249	3.7961	3.9414	2.2249	2.2790	3.1506	2.4536	1.2087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.985	C1	C5	H7	110.039
C1	C5	O8	107.537	H2	C1	H3	108.591
H2	C1	H4	108.366	H2	C1	C5	110.580
H3	C1	H4	108.637	H3	C1	C5	110.163
H4	C1	C5	110.444	C5	O8	C12	121.118
H6	C5	H7	108.345	H6	C5	O8	109.885
H7	C5	O8	110.051	O8	C12	N9	116.240
O8	C12	O13	120.123	N9	C12	O13	123.602
H10	N9	H11	116.000	H10	N9	C12	121.094
H11	N9	C12	113.395

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3PW91/6-31G**

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	-0.407
2	H	0.156
3	H	0.134
4	H	0.158
5	C	-0.019
6	H	0.142
7	H	0.119
8	O	-0.461
9	N	-0.667
10	H	0.286
11	H	0.306
12	C	0.746
13	O	-0.494

	x	y	z	Total
	2.353	4.310	-0.624	4.950
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>	191.426
(<r²>)^1/2	13.836

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)