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	hartrees
Energy at 0K	-322.207286
Energy at 298.15K	-322.216046
HF Energy	-322.207286
Nuclear repulsion energy	248.059986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3610	80.07
2	A	3523	3483	29.22
3	A	3078	3043	7.41
4	A	3075	3039	7.40
5	A	2990	2955	7.93
6	A	2949	2915	24.63
7	A	2907	2874	31.46
8	A	1831	1810	533.33
9	A	1545	1527	203.64
10	A	1451	1434	3.80
11	A	1429	1413	7.16
12	A	1407	1391	10.50
13	A	1377	1361	31.96
14	A	1346	1331	129.94
15	A	1306	1291	204.62
16	A	1252	1238	0.16
17	A	1134	1121	61.81
18	A	1134	1121	5.03
19	A	1114	1101	58.72
20	A	1045	1033	5.87
21	A	983	972	22.28
22	A	854	844	12.85
23	A	813	804	1.66
24	A	748	739	13.92
25	A	564	558	7.07
26	A	544	538	3.12
27	A	522	516	18.93
28	A	387	382	0.36
29	A	260	257	5.32
30	A	221	218	4.37
31	A	187	185	157.89
32	A	98	97	2.86
33	A	66	65	22.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.554	-0.130	-0.097
H2	-2.667	-1.207	0.078
H3	-3.335	0.408	0.456
H4	-2.669	0.073	-1.169
C5	-1.196	0.318	0.366
H6	-1.093	1.401	0.181
H7	-1.078	0.113	1.445
O8	-0.210	-0.422	-0.358
N9	1.477	1.149	-0.193
H10	0.952	1.840	0.352
H11	2.469	1.206	0.043
C12	1.076	-0.169	-0.045
O13	1.851	-1.077	0.185

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0968	1.0978	1.0975	1.5028	2.1345	2.1476	2.3762	4.2300	4.0466	5.1997	3.6310	4.5147
H2	1.0968		1.7883	1.7873	2.1381	3.0481	2.4766	2.6156	4.7742	4.7387	5.6747	3.8865	4.5213
H3	1.0978	1.7883		1.7875	2.1427	2.4677	2.4816	3.3340	4.9119	4.5213	5.8737	4.4773	5.4016
H4	1.0975	1.7873	1.7875		2.1413	2.4633	3.0600	2.6363	4.3931	4.3067	5.3994	3.9183	4.8573
C5	1.5028	2.1381	2.1427	2.1413		1.1039	1.1044	1.4295	2.8546	2.6327	3.7854	2.3604	3.3566
H6	2.1345	3.0481	2.4677	2.4633	1.1039		1.8053	2.0960	2.6095	2.0988	3.5706	2.6879	3.8487
H7	2.1476	2.4766	2.4816	3.0600	1.1044	1.8053		2.0708	3.2070	2.8808	3.9682	2.6346	3.4035
O8	2.3762	2.6156	3.3340	2.6363	1.4295	2.0960	2.0708		2.3108	2.6400	3.1605	1.3481	2.2303
N9	4.2300	4.7742	4.9119	4.3931	2.8546	2.6095	3.2070	2.3108		1.0250	1.0215	1.3851	2.2882
H10	4.0466	4.7387	4.5213	4.3067	2.6327	2.0988	2.8808	2.6400	1.0250		1.6734	2.0515	3.0568
H11	5.1997	5.6747	5.8737	5.3994	3.7854	3.5706	3.9682	3.1605	1.0215	1.6734		1.9589	2.3691
C12	3.6310	3.8865	4.4773	3.9183	2.3604	2.6879	2.6346	1.3481	1.3851	2.0515	1.9589		1.2156
O13	4.5147	4.5213	5.4016	4.8573	3.3566	3.8487	3.4035	2.2303	2.2882	3.0568	2.3691	1.2156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	108.986	C1	C5	H7	109.982
C1	C5	O8	108.235	H2	C1	H3	109.147
H2	C1	H4	109.078	H2	C1	C5	109.686
H3	C1	H4	109.027	H3	C1	C5	109.985
H4	C1	C5	109.896	C5	O8	C12	116.343
H6	C5	H7	109.672	H6	C5	O8	111.002
H7	C5	O8	108.946	O8	C12	N9	115.434
O8	C12	O13	120.821	N9	C12	O13	123.122
H10	N9	H11	109.708	H10	N9	C12	115.884
H11	N9	C12	108.028

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: SVWN/TZVP

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	-0.480
2	H	0.182
3	H	0.162
4	H	0.182
5	C	-0.293
6	H	0.174
7	H	0.174
8	O	-0.148
9	N	-0.496
10	H	0.275
11	H	0.283
12	C	0.300
13	O	-0.317

	x	y	z	Total
	-2.630	4.648	0.000	5.340
CHELPG
AIM
ESP

	x	y	z
x	9.713	-0.346	0.000
y	-0.346	8.041	0.000
z	0.000	0.000	5.914

<r²>	189.540
(<r²>)^1/2	13.767

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)