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	hartrees
Energy at 0K	-321.855082
Energy at 298.15K	-321.863791
Nuclear repulsion energy	240.643771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3547	23.13
2	A	3447	3428	13.04
3	A	3071	3054	22.48
4	A	3057	3040	20.56
5	A	2993	2976	14.84
6	A	2963	2946	44.20
7	A	2924	2908	34.17
8	A	1739	1729	311.97
9	A	1632	1623	83.77
10	A	1543	1535	1.82
11	A	1531	1522	11.61
12	A	1516	1508	6.01
13	A	1424	1417	6.35
14	A	1366	1359	12.48
15	A	1286	1279	1.95
16	A	1246	1239	298.75
17	A	1133	1127	2.49
18	A	1115	1109	6.05
19	A	1042	1036	31.36
20	A	984	979	93.92
21	A	919	914	64.16
22	A	852	847	1.73
23	A	781	776	22.70
24	A	729	725	45.81
25	A	536	533	4.32
26	A	529	526	92.44
27	A	516	513	4.32
28	A	360	358	45.50
29	A	353	351	130.58
30	A	239	238	0.21
31	A	199	198	3.31
32	A	98	97	0.49
33	A	23	23	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-2.606	-0.264	0.019
H2	-2.643	-0.927	0.896
H3	-3.451	0.442	0.059
H4	-2.688	-0.879	-0.890
C5	-1.270	0.498	0.006
H6	-1.209	1.161	-0.878
H7	-1.156	1.107	0.922
O8	-0.213	-0.551	-0.054
N9	1.412	1.184	0.007
H10	0.695	1.903	-0.067
H11	2.390	1.471	0.037
C12	1.158	-0.179	-0.006
O13	2.024	-1.061	0.023

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.1001	1.1022	1.1002	1.5385	2.1878	2.1909	2.4105	4.2704	3.9493	5.2883	3.7648	4.6978
H2	1.1001		1.7967	1.7873	2.1703	3.0926	2.5205	2.6357	4.6571	4.4808	5.6408	3.9776	4.7501
H3	1.1022	1.7967		1.7964	2.1827	2.5337	2.5409	3.3883	4.9190	4.3973	5.9306	4.6511	5.6776
H4	1.1002	1.7873	1.7964		2.1706	2.5194	3.0946	2.6324	4.6760	4.4563	5.6713	4.0079	4.8030
C5	1.5385	2.1703	2.1827	2.1706		1.1069	1.1057	1.4902	2.7674	2.4159	3.7865	2.5204	3.6440
H6	2.1878	3.0926	2.5337	2.5194	1.1069		1.8019	2.1454	2.7663	2.1987	3.7265	2.8569	4.0252
H7	2.1909	2.5205	2.5409	3.0946	1.1057	1.8019		2.1427	2.7266	2.2437	3.6722	2.8052	3.9522
O8	2.4105	2.6357	3.3883	2.6324	1.4902	2.1454	2.1427		2.3780	2.6168	3.2975	1.4218	2.2960
N9	4.2704	4.6571	4.9190	4.6760	2.7674	2.7663	2.7266	2.3780		1.0179	1.0199	1.3867	2.3268
H10	3.9493	4.4808	4.3973	4.4563	2.4159	2.1987	2.2437	2.6168	1.0179		1.7523	2.1340	3.2493
H11	5.2883	5.6408	5.9306	5.6713	3.7865	3.7265	3.6722	3.2975	1.0199	1.7523		2.0596	2.5579
C12	3.7648	3.9776	4.6511	4.0079	2.5204	2.8569	2.8052	1.4218	1.3867	2.1340	2.0596		1.2360
O13	4.6978	4.7501	5.6776	4.8030	3.6440	4.0252	3.9522	2.2960	2.3268	3.2493	2.5579	1.2360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.523	C1	C5	H7	110.841
C1	C5	O8	105.469	H2	C1	H3	109.338
H2	C1	H4	108.640	H2	C1	C5	109.556
H3	C1	H4	109.304	H3	C1	C5	110.399
H4	C1	C5	109.576	C5	O8	C12	119.871
H6	C5	H7	109.058	H6	C5	O8	110.535
H7	C5	O8	110.386	O8	C12	N9	115.710
O8	C12	O13	119.348	N9	C12	O13	124.942
H10	N9	H11	118.611	H10	N9	C12	124.401
H11	N9	C12	116.889

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: BLYP/3-21G

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	-0.528
2	H	0.204
3	H	0.177
4	H	0.203
5	C	-0.161
6	H	0.174
7	H	0.179
8	O	-0.448
9	N	-0.716
10	H	0.301
11	H	0.308
12	C	0.773
13	O	-0.468

	x	y	z	Total
	-2.038	4.543	-0.027	4.979
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>	199.472
(<r²>)^1/2	14.123

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)