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	hartrees
Energy at 0K	-323.648025
Energy at 298.15K	-323.657187
Nuclear repulsion energy	246.343001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3572	43.83
2	A	3580	3455	21.82
3	A	3155	3045	15.86
4	A	3149	3039	15.79
5	A	3066	2958	26.00
6	A	3059	2952	14.39
7	A	2995	2890	44.95
8	A	1872	1807	497.86
9	A	1598	1542	139.20
10	A	1495	1443	0.46
11	A	1473	1422	2.78
12	A	1452	1401	6.77
13	A	1418	1368	16.22
14	A	1384	1336	76.69
15	A	1344	1297	295.43
16	A	1292	1247	1.30
17	A	1164	1123	5.37
18	A	1155	1114	43.12
19	A	1119	1080	82.47
20	A	1093	1055	44.33
21	A	999	964	15.90
22	A	867	837	13.13
23	A	831	802	0.99
24	A	778	751	34.99
25	A	579	559	36.42
26	A	555	536	19.81
27	A	543	524	71.79
28	A	408	394	87.77
29	A	377	364	5.82
30	A	262	252	0.58
31	A	215	207	2.36
32	A	112	108	1.28
33	A	89	86	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.552	-0.244	0.047
H2	2.701	-0.852	-0.858
H3	3.372	0.486	0.118
H4	2.599	-0.910	0.921
C5	1.220	0.470	-0.003
H6	1.060	1.077	0.905
H7	1.183	1.145	-0.881
O8	0.200	-0.524	-0.108
N9	-1.384	1.165	0.084
H10	-0.760	1.828	-0.360
H11	-2.369	1.371	-0.033
C12	-1.112	-0.184	-0.011
O13	-1.957	-1.045	0.034

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0999	1.1005	1.0998	1.5122	2.1695	2.1595	2.3738	4.1803	3.9279	5.1796	3.6649	4.5795
H2	1.0999		1.7865	1.7823	2.1612	3.0853	2.5081	2.6319	4.6516	4.4054	5.5968	3.9627	4.7465
H3	1.1005	1.7865		1.7868	2.1560	2.5127	2.4946	3.3369	4.8041	4.3707	5.8108	4.5359	5.5453
H4	1.0998	1.7823	1.7868		2.1591	2.5139	3.0782	2.6392	4.5685	4.5194	5.5495	3.8947	4.6439
C5	1.5122	2.1612	2.1560	2.1591		1.1040	1.1079	1.4275	2.6959	2.4273	3.7001	2.4217	3.5193
H6	2.1695	3.0853	2.5127	2.5139	1.1040		1.7910	2.0804	2.5795	2.3402	3.5672	2.6736	3.7901
H7	2.1595	2.5081	2.4946	3.0782	1.1079	1.7910		2.0851	2.7420	2.1244	3.6587	2.7913	3.9356
O8	2.3738	2.6319	3.3369	2.6392	1.4275	2.0804	2.0851		2.3226	2.5525	3.1924	1.3584	2.2233
N9	4.1803	4.6516	4.8041	4.5685	2.6959	2.5795	2.7420	2.3226		1.0130	1.0134	1.3796	2.2833
H10	3.9279	4.4054	4.3707	4.5194	2.4273	2.3402	2.1244	2.5525	1.0130		1.7046	2.0729	3.1371
H11	5.1796	5.5968	5.8108	5.5495	3.7001	3.5672	3.6587	3.1924	1.0134	1.7046		1.9996	2.4510
C12	3.6649	3.9627	4.5359	3.8947	2.4217	2.6736	2.7913	1.3584	1.3796	2.0729	1.9996		1.2066
O13	4.5795	4.7465	5.5453	4.6439	3.5193	3.7901	3.9356	2.2233	2.2833	3.1371	2.4510	1.2066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.083	C1	C5	H7	110.061
C1	C5	O8	107.670	H2	C1	H3	108.561
H2	C1	H4	108.236	H2	C1	C5	110.664
H3	C1	H4	108.593	H3	C1	C5	110.216
H4	C1	C5	110.503	C5	O8	C12	120.734
H6	C5	H7	108.140	H6	C5	O8	109.876
H7	C5	O8	110.014	O8	C12	N9	116.050
O8	C12	O13	120.060	N9	C12	O13	123.842
H10	N9	H11	114.530	H10	N9	C12	119.285
H11	N9	C12	112.459

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B3PW91/cc-pVDZ

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	-0.073
2	H	0.062
3	H	0.045
4	H	0.064
5	C	0.017
6	H	0.052
7	H	0.041
8	O	-0.266
9	N	-0.163
10	H	0.109
11	H	0.122
12	C	0.261
13	O	-0.272

	x	y	z	Total
	2.228	4.156	-0.677	4.764
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>	191.307
(<r²>)^1/2	13.831

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)