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	hartrees
Energy at 0K	-321.924139
Energy at 298.15K	-321.933600
Nuclear repulsion energy	248.405024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3950	3597	53.79
2	A	3824	3482	43.06
3	A	3270	2978	45.18
4	A	3254	2963	35.86
5	A	3232	2943	13.13
6	A	3183	2898	20.87
7	A	3171	2887	44.88
8	A	1955	1780	746.52
9	A	1768	1610	153.48
10	A	1631	1485	0.62
11	A	1598	1456	0.35
12	A	1578	1437	5.64
13	A	1553	1414	14.48
14	A	1512	1377	71.76
15	A	1470	1339	390.99
16	A	1413	1287	1.29
17	A	1274	1160	5.27
18	A	1258	1146	64.54
19	A	1214	1106	140.24
20	A	1188	1082	11.25
21	A	1065	970	6.98
22	A	935	851	12.13
23	A	892	813	1.06
24	A	868	790	47.91
25	A	628	572	25.76
26	A	600	546	8.48
27	A	575	524	80.26
28	A	406	370	13.35
29	A	385	350	131.67
30	A	280	255	0.49
31	A	231	210	2.67
32	A	106	97	0.60
33	A	100	91	2.08

Atom	x (Å)	y (Å)	z (Å)
C1	2.546	-0.245	0.033
H2	2.676	-0.838	-0.872
H3	3.360	0.478	0.098
H4	2.599	-0.910	0.894
C5	1.220	0.484	0.007
H6	1.083	1.071	0.914
H7	1.176	1.150	-0.858
O8	0.195	-0.493	-0.089
N9	-1.417	1.139	0.067
H10	-0.804	1.828	-0.302
H11	-2.391	1.321	-0.033
C12	-1.098	-0.190	-0.008
O13	-1.918	-1.052	0.027

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0889	1.0905	1.0888	1.5137	2.1561	2.1487	2.3680	4.1985	3.9547	5.1804	3.6454	4.5369
H2	1.0889		1.7714	1.7686	2.1533	3.0604	2.4898	2.6247	4.6414	4.4209	5.5712	3.9258	4.6865
H3	1.0905	1.7714		1.7716	2.1415	2.4898	2.4761	3.3161	4.8224	4.3956	5.8136	4.5090	5.4957
H4	1.0888	1.7686	1.7716		2.1520	2.4943	3.0552	2.6311	4.5839	4.5291	5.5443	3.8737	4.6022
C5	1.5137	2.1533	2.1415	2.1520		1.0891	1.0919	1.4196	2.7181	2.4499	3.7072	2.4143	3.4938
H6	2.1561	3.0604	2.4898	2.4943	1.0891		1.7753	2.0595	2.6406	2.3697	3.6097	2.6829	3.7815
H7	2.1487	2.4898	2.4761	3.0552	1.0919	1.7753		2.0623	2.7534	2.1658	3.6652	2.7728	3.8992
O8	2.3680	2.6247	3.3161	2.6311	1.4196	2.0595	2.0623		2.2990	2.5362	3.1590	1.3305	2.1885
N9	4.1985	4.6414	4.8224	4.5839	2.7181	2.6406	2.7534	2.2990		0.9939	0.9959	1.3682	2.2473
H10	3.9547	4.4209	4.3956	4.5291	2.4499	2.3697	2.1658	2.5362	0.9939		1.6875	2.0604	3.1054
H11	5.1804	5.5712	5.8136	5.5443	3.7072	3.6097	3.6652	3.1590	0.9959	1.6875		1.9884	2.4200
C12	3.6454	3.9258	4.5090	3.8737	2.4143	2.6829	2.7728	1.3305	1.3682	2.0604	1.9884		1.1901
O13	4.5369	4.6865	5.4957	4.6022	3.4938	3.7815	3.8992	2.1885	2.2473	3.1054	2.4200	1.1901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.811	C1	C5	H7	110.046
C1	C5	O8	107.624	H2	C1	H3	108.744
H2	C1	H4	108.617	H2	C1	C5	110.603
H3	C1	H4	108.765	H3	C1	C5	109.565
H4	C1	C5	110.501	C5	O8	C12	122.748
H6	C5	H7	108.975	H6	C5	O8	109.658
H7	C5	O8	109.711	O8	C12	N9	116.825
O8	C12	O13	120.403	N9	C12	O13	122.749
H10	N9	H11	116.005	H10	N9	C12	120.620
H11	N9	C12	113.576

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/aug-cc-pVDZ

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	0.161
2	H	-0.023
3	H	-0.011
4	H	-0.017
5	C	0.905
6	H	-0.210
7	H	-0.287
8	O	-0.801
9	N	-0.143
10	H	0.022
11	H	-0.028
12	C	1.114
13	O	-0.683

	x	y	z	Total
	2.767	4.615	-0.622	5.416
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>	190.388
(<r²>)^1/2	13.798

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)