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	hartrees
Energy at 0K	-321.887296
Energy at 298.15K	-321.896728
Nuclear repulsion energy	248.787390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3981	3593	57.54
2	A	3852	3477	47.31
3	A	3288	2967	39.94
4	A	3271	2952	35.00
5	A	3240	2925	25.48
6	A	3199	2887	19.87
7	A	3178	2869	49.77
8	A	2019	1822	709.06
9	A	1788	1614	166.68
10	A	1665	1502	2.17
11	A	1629	1470	0.82
12	A	1611	1454	4.00
13	A	1578	1424	14.70
14	A	1540	1390	47.13
15	A	1490	1345	456.65
16	A	1428	1289	1.13
17	A	1291	1165	6.81
18	A	1275	1151	88.63
19	A	1225	1106	100.07
20	A	1199	1082	8.30
21	A	1067	964	5.22
22	A	944	852	14.55
23	A	900	812	1.29
24	A	871	786	70.95
25	A	630	569	24.16
26	A	603	544	8.90
27	A	580	523	94.49
28	A	409	369	9.25
29	A	383	346	169.07
30	A	280	253	0.81
31	A	231	209	2.44
32	A	106	96	0.56
33	A	92	83	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	2.541	-0.249	0.043
H2	2.676	-0.823	-0.866
H3	3.359	0.458	0.133
H4	2.573	-0.928	0.886
C5	1.220	0.489	0.010
H6	1.073	1.061	0.920
H7	1.193	1.171	-0.837
O8	0.197	-0.480	-0.119
N9	-1.421	1.133	0.063
H10	-0.823	1.832	-0.303
H11	-2.397	1.312	0.006
C12	-1.097	-0.191	-0.012
O13	-1.908	-1.058	0.040

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0835	1.0853	1.0833	1.5139	2.1543	2.1464	2.3605	4.1963	3.9704	5.1788	3.6393	4.5219
H2	1.0835		1.7626	1.7582	2.1476	3.0514	2.4858	2.6115	4.6345	4.4282	5.5728	3.9204	4.6786
H3	1.0853	1.7626		1.7631	2.1433	2.4921	2.4781	3.3078	4.8284	4.4233	5.8205	4.5060	5.4819
H4	1.0833	1.7582	1.7631		2.1463	2.4917	3.0459	2.6176	4.5689	4.5345	5.5215	3.8494	4.5615
C5	1.5139	2.1476	2.1433	2.1463		1.0843	1.0874	1.4150	2.7187	2.4642	3.7090	2.4150	3.4897
H6	2.1543	3.0514	2.4921	2.4917	1.0843		1.7637	2.0547	2.6380	2.3839	3.5967	2.6732	3.7618
H7	2.1464	2.4858	2.4781	3.0459	1.0874	1.7637		2.0576	2.7650	2.1870	3.6901	2.7895	3.9183
O8	2.3605	2.6115	3.3078	2.6176	1.4150	2.0547	2.0576		2.2923	2.5342	3.1556	1.3311	2.1889
N9	4.1963	4.6345	4.8284	4.5689	2.7187	2.6380	2.7650	2.2923		0.9913	0.9936	1.3646	2.2442
H10	3.9704	4.4282	4.4233	4.5345	2.4642	2.3839	2.1870	2.5342	0.9913		1.6869	2.0625	3.1065
H11	5.1788	5.5728	5.8205	5.5215	3.7090	3.5967	3.6901	3.1556	0.9936	1.6869		1.9868	2.4202
C12	3.6393	3.9204	4.5060	3.8494	2.4150	2.6732	2.7895	1.3311	1.3646	2.0625	1.9868		1.1881
O13	4.5219	4.6786	5.4819	4.5615	3.4897	3.7618	3.9183	2.1889	2.2442	3.1065	2.4202	1.1881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.943	C1	C5	H7	110.120
C1	C5	O8	107.357	H2	C1	H3	108.730
H2	C1	H4	108.467	H2	C1	C5	110.454
H3	C1	H4	108.779	H3	C1	C5	110.002
H4	C1	C5	110.360	C5	O8	C12	123.126
H6	C5	H7	108.603	H6	C5	O8	109.884
H7	C5	O8	109.929	O8	C12	N9	116.500
O8	C12	O13	120.554	N9	C12	O13	122.930
H10	N9	H11	116.392	H10	N9	C12	121.385
H11	N9	C12	113.883

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	CHELPG
1	C	-0.346	-0.359
2	H	0.140	0.112
3	H	0.117	0.066
4	H	0.143	0.115
5	C	0.081	0.550
6	H	0.131	-0.042
7	H	0.105	-0.059
8	O	-0.621	-0.601
9	N	-0.771	-1.023
10	H	0.307	0.389
11	H	0.326	0.417
12	C	0.975	1.113
13	O	-0.588	-0.677

	x	y	z	Total
	2.577	4.680	-0.607	5.377
CHELPG
AIM
ESP

	x	y	z
x	7.366	0.358	-0.110
y	0.358	6.223	-0.078
z	-0.110	-0.078	4.541

<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)