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	hartrees
Energy at 0K	-323.608582
Energy at 298.15K	-323.617830
Nuclear repulsion energy	247.332912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3558	41.32
2	A	3632	3448	26.74
3	A	3188	3027	17.98
4	A	3179	3018	18.10
5	A	3101	2944	25.83
6	A	3096	2939	12.73
7	A	3036	2882	43.54
8	A	1906	1809	502.04
9	A	1673	1588	139.60
10	A	1554	1475	1.43
11	A	1530	1453	3.79
12	A	1513	1437	6.27
13	A	1458	1384	10.37
14	A	1427	1355	57.85
15	A	1375	1305	349.12
16	A	1329	1262	0.64
17	A	1193	1133	5.92
18	A	1181	1121	46.37
19	A	1143	1085	99.43
20	A	1119	1062	16.07
21	A	1014	963	12.40
22	A	881	836	12.40
23	A	849	806	0.80
24	A	780	741	44.67
25	A	581	551	47.32
26	A	563	534	31.43
27	A	559	531	50.94
28	A	424	403	113.11
29	A	386	366	25.72
30	A	266	253	0.57
31	A	226	215	2.28
32	A	120	114	0.69
33	A	101	96	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	2.541	-0.247	0.059
H2	2.693	-0.858	-0.832
H3	3.358	0.474	0.132
H4	2.571	-0.899	0.933
C5	1.216	0.471	-0.014
H6	1.045	1.081	0.879
H7	1.190	1.131	-0.893
O8	0.199	-0.518	-0.121
N9	-1.377	1.159	0.082
H10	-0.754	1.834	-0.332
H11	-2.358	1.371	-0.001
C12	-1.106	-0.185	-0.012
O13	-1.951	-1.042	0.039

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0911	1.0922	1.0910	1.5093	2.1618	2.1516	2.3640	4.1623	3.9168	5.1595	3.6480	4.5618
H2	1.0911		1.7736	1.7697	2.1496	3.0668	2.4942	2.6154	4.6335	4.4028	5.5835	3.9443	4.7287
H3	1.0922	1.7736		1.7741	2.1474	2.5052	2.4864	3.3204	4.7843	4.3561	5.7873	4.5146	5.5221
H4	1.0910	1.7697	1.7741		2.1476	2.5001	3.0596	2.6229	4.5323	4.4860	5.5063	3.8628	4.6118
C5	1.5093	2.1496	2.1474	2.1476		1.0950	1.0987	1.4224	2.6836	2.4161	3.6850	2.4125	3.5101
H6	2.1618	3.0668	2.5052	2.5001	1.0950		1.7786	2.0672	2.5510	2.2960	3.5271	2.6506	3.7672
H7	2.1516	2.4942	2.4864	3.0596	1.0987	1.7786		2.0725	2.7456	2.1422	3.6657	2.7886	3.9309
O8	2.3640	2.6154	3.3204	2.6229	1.4224	2.0672	2.0725		2.3104	2.5467	3.1819	1.3514	2.2191
N9	4.1623	4.6335	4.7843	4.5323	2.6836	2.5510	2.7456	2.3104		1.0070	1.0073	1.3744	2.2749
H10	3.9168	4.4028	4.3561	4.4860	2.4161	2.2960	2.1422	2.5467	1.0070		1.7010	2.0740	3.1365
H11	5.1595	5.5835	5.7873	5.5063	3.6850	3.5271	3.6657	3.1819	1.0073	1.7010		1.9977	2.4477
C12	3.6480	3.9443	4.5146	3.8628	2.4125	2.6506	2.7886	1.3514	1.3744	2.0740	1.9977		1.2045
O13	4.5618	4.7287	5.5221	4.6118	3.5101	3.7672	3.9309	2.2191	2.2749	3.1365	2.4477	1.2045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.223	C1	C5	H7	110.185
C1	C5	O8	107.444	H2	C1	H3	108.653
H2	C1	H4	108.388	H2	C1	C5	110.473
H3	C1	H4	108.705	H3	C1	C5	110.239
H4	C1	C5	110.327	C5	O8	C12	120.835
H6	C5	H7	108.346	H6	C5	O8	109.719
H7	C5	O8	109.923	O8	C12	N9	115.901
O8	C12	O13	120.395	N9	C12	O13	123.663
H10	N9	H11	115.235	H10	N9	C12	120.354
H11	N9	C12	113.122

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B1B95/6-31G*

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	-0.503
2	H	0.189
3	H	0.168
4	H	0.191
5	C	-0.096
6	H	0.177
7	H	0.152
8	O	-0.456
9	N	-0.791
10	H	0.349
11	H	0.366
12	C	0.744
13	O	-0.490

	x	y	z	Total
	2.341	4.261	-0.697	4.912
CHELPG
AIM
ESP

	x	y	z
x	8.214	0.333	-0.135
y	0.333	6.651	-0.080
z	-0.135	-0.080	4.647

<r²>	189.876
(<r²>)^1/2	13.780

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)