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	hartrees
Energy at 0K	-321.871470
Energy at 298.15K	-321.880937
HF Energy	-321.871470
Nuclear repulsion energy	248.745629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3954	3553	51.16
2	A	3839	3449	45.01
3	A	3306	2971	44.49
4	A	3288	2955	36.83
5	A	3268	2936	19.48
6	A	3221	2894	20.34
7	A	3205	2880	49.90
8	A	2022	1817	699.91
9	A	1812	1628	150.06
10	A	1681	1510	2.58
11	A	1644	1477	1.07
12	A	1628	1463	3.86
13	A	1589	1428	14.67
14	A	1553	1395	33.35
15	A	1495	1344	470.56
16	A	1437	1292	1.33
17	A	1298	1166	6.90
18	A	1278	1148	74.17
19	A	1235	1109	126.66
20	A	1206	1084	9.02
21	A	1070	962	5.18
22	A	946	850	17.68
23	A	903	811	1.51
24	A	873	784	77.82
25	A	632	568	37.64
26	A	604	543	26.87
27	A	596	536	101.66
28	A	420	377	118.92
29	A	405	363	30.81
30	A	281	252	0.88
31	A	231	208	2.05
32	A	105	94	0.58
33	A	96	86	3.82

Atom	x (Å)	y (Å)	z (Å)
C1	2.540	-0.249	0.046
H2	2.680	-0.815	-0.867
H3	3.359	0.456	0.147
H4	2.567	-0.936	0.883
C5	1.219	0.491	0.013
H6	1.065	1.053	0.926
H7	1.196	1.180	-0.826
O8	0.198	-0.478	-0.132
N9	-1.421	1.134	0.070
H10	-0.837	1.825	-0.341
H11	-2.399	1.308	0.005
C12	-1.096	-0.192	-0.013
O13	-1.906	-1.060	0.045

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0833	1.0851	1.0832	1.5145	2.1554	2.1468	2.3606	4.1955	3.9822	5.1788	3.6377	4.5195
H2	1.0833		1.7622	1.7578	2.1481	3.0517	2.4864	2.6112	4.6361	4.4290	5.5733	3.9218	4.6823
H3	1.0851	1.7622		1.7626	2.1442	2.4947	2.4796	3.3082	4.8279	4.4405	5.8219	4.5051	5.4796
H4	1.0832	1.7578	1.7626		2.1467	2.4927	3.0458	2.6178	4.5659	4.5508	5.5196	3.8441	4.5524
C5	1.5145	2.1481	2.1442	2.1467		1.0831	1.0864	1.4153	2.7176	2.4767	3.7090	2.4143	3.4885
H6	2.1554	3.0517	2.4947	2.4927	1.0831		1.7619	2.0532	2.6304	2.4127	3.5935	2.6655	3.7505
H7	2.1468	2.4864	2.4796	3.0458	1.0864	1.7619		2.0563	2.7664	2.1876	3.6917	2.7927	3.9236
O8	2.3606	2.6112	3.3082	2.6178	1.4153	2.0532	2.0563		2.2931	2.5335	3.1543	1.3305	2.1894
N9	4.1955	4.6361	4.8279	4.5659	2.7176	2.6304	2.7664	2.2931		0.9935	0.9956	1.3677	2.2466
H10	3.9822	4.4290	4.4405	4.5508	2.4767	2.4127	2.1876	2.5335	0.9935		1.6807	2.0599	3.1001
H11	5.1788	5.5733	5.8219	5.5196	3.7090	3.5935	3.6917	3.1543	0.9956	1.6807		1.9867	2.4187
C12	3.6377	3.9218	4.5051	3.8441	2.4143	2.6655	2.7927	1.3305	1.3677	2.0599	1.9867		1.1877
O13	4.5195	4.6823	5.4796	4.5524	3.4885	3.7505	3.9236	2.1894	2.2466	3.1001	2.4187	1.1877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.060	C1	C5	H7	110.171
C1	C5	O8	107.312	H2	C1	H3	108.710
H2	C1	H4	108.460	H2	C1	C5	110.463
H3	C1	H4	108.761	H3	C1	C5	110.038
H4	C1	C5	110.359	C5	O8	C12	123.073
H6	C5	H7	108.608	H6	C5	O8	109.815
H7	C5	O8	109.867	O8	C12	N9	116.383
O8	C12	O13	120.675	N9	C12	O13	122.922
H10	N9	H11	115.338	H10	N9	C12	120.652
H11	N9	C12	113.481

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/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	-0.490
2	H	0.187
3	H	0.165
4	H	0.190
5	C	-0.022
6	H	0.181
7	H	0.151
8	O	-0.611
9	N	-0.924
10	H	0.385
11	H	0.401
12	C	0.970
13	O	-0.584

	x	y	z	Total
	2.537	4.619	-0.703	5.316
CHELPG	2.569	4.598	-0.741	5.319
AIM
ESP	2.570	4.602	-0.720	5.320

	x	y	z
x	7.257	0.370	-0.124
y	0.370	6.149	-0.085
z	-0.124	-0.085	4.481

<r²>	189.503
(<r²>)^1/2	13.766

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)