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	hartrees
Energy at 0K	-323.496677
Energy at 298.15K	-323.505646
Nuclear repulsion energy	245.122173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3595	38.87
2	A	3503	3479	13.33
3	A	3062	3041	17.99
4	A	3056	3035	16.52
5	A	2982	2962	13.77
6	A	2968	2948	23.21
7	A	2913	2893	40.80
8	A	1779	1767	452.11
9	A	1565	1554	118.27
10	A	1466	1456	1.23
11	A	1449	1439	4.48
12	A	1432	1422	6.91
13	A	1369	1360	3.86
14	A	1351	1342	27.36
15	A	1283	1275	306.62
16	A	1259	1250	4.46
17	A	1133	1125	4.19
18	A	1114	1106	10.77
19	A	1062	1055	33.35
20	A	1041	1034	124.41
21	A	957	951	26.92
22	A	828	822	12.89
23	A	810	804	1.27
24	A	738	733	17.53
25	A	556	552	18.50
26	A	535	531	2.88
27	A	511	507	56.71
28	A	374	372	65.79
29	A	363	360	60.55
30	A	248	246	0.29
31	A	209	208	2.77
32	A	114	113	0.73
33	A	88	87	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	2.567	-0.246	0.035
H2	2.701	-0.869	-0.858
H3	3.385	0.486	0.077
H4	2.630	-0.891	0.920
C5	1.232	0.470	-0.007
H6	1.087	1.092	0.892
H7	1.176	1.122	-0.899
O8	0.200	-0.534	-0.073
N9	-1.390	1.170	0.073
H10	-0.728	1.851	-0.282
H11	-2.369	1.398	-0.055
C12	-1.122	-0.183	-0.008
O13	-1.977	-1.044	0.021

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0975	1.0986	1.0974	1.5154	2.1704	2.1625	2.3864	4.2021	3.9178	5.2025	3.6897	4.6129
H2	1.0975		1.7826	1.7802	2.1626	3.0840	2.5080	2.6427	4.6647	4.4144	5.6114	3.9767	4.7632
H3	1.0986	1.7826		1.7827	2.1553	2.5122	2.4977	3.3478	4.8235	4.3486	5.8272	4.5577	5.5762
H4	1.0974	1.7802	1.7827		2.1607	2.5123	3.0783	2.6489	4.5959	4.4986	5.5832	3.9295	4.6957
C5	1.5154	2.1626	2.1553	2.1607		1.1025	1.1058	1.4414	2.7142	2.4127	3.7182	2.4429	3.5479
H6	2.1704	3.0840	2.5122	2.5123	1.1025		1.7934	2.0886	2.6099	2.2911	3.5962	2.7048	3.8351
H7	2.1625	2.5080	2.4977	3.0783	1.1058	1.7934		2.0922	2.7439	2.1301	3.6544	2.7890	3.9342
O8	2.3864	2.6427	3.3478	2.6489	1.4414	2.0886	2.0922		2.3355	2.5678	3.2144	1.3700	2.2377
N9	4.2021	4.6647	4.8235	4.5959	2.7142	2.6099	2.7439	2.3355		1.0131	1.0132	1.3816	2.2918
H10	3.9178	4.4144	4.3486	4.4986	2.4127	2.2911	2.1301	2.5678	1.0131		1.7173	2.0894	3.1674
H11	5.2025	5.6114	5.8272	5.5832	3.7182	3.5962	3.6544	3.2144	1.0132	1.7173		2.0133	2.4745
C12	3.6897	3.9767	4.5577	3.9295	2.4429	2.7048	2.7890	1.3700	1.3816	2.0894	2.0133		1.2136
O13	4.6129	4.7632	5.5762	4.6957	3.5479	3.8351	3.9342	2.2377	2.2918	3.1674	2.4745	1.2136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.025	C1	C5	H7	110.201
C1	C5	O8	107.601	H2	C1	H3	108.523
H2	C1	H4	108.399	H2	C1	C5	110.703
H3	C1	H4	108.539	H3	C1	C5	110.054
H4	C1	C5	110.558	C5	O8	C12	120.647
H6	C5	H7	108.609	H6	C5	O8	109.653
H7	C5	O8	109.743	O8	C12	N9	116.155
O8	C12	O13	119.896	N9	C12	O13	123.901
H10	N9	H11	115.878	H10	N9	C12	120.729
H11	N9	C12	113.535

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.284
2	H	0.108
3	H	0.091
4	H	0.110
5	C	0.004
6	H	0.076
7	H	0.057
8	O	-0.168
9	N	-0.219
10	H	0.142
11	H	0.158
12	C	0.217
13	O	-0.293

	x	y	z	Total
	2.374	4.165	-0.569	4.828
CHELPG
AIM
ESP

	x	y	z
x	10.146	0.223	-0.045
y	0.223	8.048	-0.057
z	-0.045	-0.057	5.854

<r²>	193.724
(<r²>)^1/2	13.918

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)