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	hartrees
Energy at 0K	-323.681981
Energy at 298.15K	-323.690934
HF Energy	-323.681981
Nuclear repulsion energy	245.372238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3606	37.00
2	A	3535	3489	14.28
3	A	3070	3031	25.31
4	A	3060	3020	22.27
5	A	2989	2950	23.91
6	A	2988	2950	18.27
7	A	2932	2894	43.10
8	A	1770	1747	517.36
9	A	1593	1572	110.03
10	A	1487	1468	1.18
11	A	1472	1453	4.05
12	A	1457	1438	6.45
13	A	1390	1372	4.27
14	A	1373	1355	13.12
15	A	1285	1268	308.41
16	A	1278	1261	40.30
17	A	1147	1133	3.85
18	A	1121	1106	9.49
19	A	1063	1050	14.67
20	A	1038	1025	177.32
21	A	959	947	25.50
22	A	830	819	10.16
23	A	821	810	0.91
24	A	744	735	17.38
25	A	563	556	14.27
26	A	540	533	3.16
27	A	510	503	50.79
28	A	374	369	17.20
29	A	356	352	119.59
30	A	248	244	0.25
31	A	210	207	2.67
32	A	103	102	0.85
33	A	85	84	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	2.570	-0.246	0.029
H2	2.699	-0.859	-0.867
H3	3.385	0.485	0.072
H4	2.637	-0.894	0.906
C5	1.236	0.475	-0.002
H6	1.096	1.085	0.900
H7	1.173	1.127	-0.886
O8	0.199	-0.526	-0.068
N9	-1.403	1.164	0.067
H10	-0.748	1.855	-0.265
H11	-2.379	1.386	-0.058
C12	-1.121	-0.185	-0.008
O13	-1.968	-1.048	0.019

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0933	1.0948	1.0932	1.5170	2.1683	2.1618	2.3902	4.2162	3.9382	5.2121	3.6916	4.6084
H2	1.0933		1.7767	1.7747	2.1611	3.0773	2.5050	2.6465	4.6685	4.4284	5.6113	3.9730	4.7543
H3	1.0948	1.7767		1.7768	2.1505	2.5066	2.4946	3.3456	4.8359	4.3671	5.8353	4.5557	5.5679
H4	1.0932	1.7747	1.7768		2.1592	2.5080	3.0725	2.6514	4.6113	4.5153	5.5936	3.9317	4.6917
C5	1.5170	2.1611	2.1505	2.1592		1.0974	1.1004	1.4428	2.7281	2.4308	3.7282	2.4470	3.5470
H6	2.1683	3.0773	2.5066	2.5080	1.0974		1.7878	2.0826	2.6358	2.3136	3.6173	2.7114	3.8357
H7	2.1618	2.5050	2.4946	3.0725	1.1004	1.7878		2.0858	2.7464	2.1456	3.6562	2.7842	3.9259
O8	2.3902	2.6465	3.3456	2.6514	1.4428	2.0826	2.0858		2.3325	2.5697	3.2096	1.3639	2.2300
N9	4.2162	4.6685	4.8359	4.6113	2.7281	2.6358	2.7464	2.3325		1.0079	1.0085	1.3806	2.2839
H10	3.9382	4.4284	4.3671	4.5153	2.4308	2.3136	2.1456	2.5697	1.0079		1.7095	2.0894	3.1616
H11	5.2121	5.6113	5.8353	5.5936	3.7282	3.6173	3.6562	3.2096	1.0085	1.7095		2.0137	2.4703
C12	3.6916	3.9730	4.5557	3.9317	2.4470	2.7114	2.7842	1.3639	1.3806	2.0894	2.0137		1.2096
O13	4.6084	4.7543	5.5679	4.6917	3.5470	3.8357	3.9259	2.2300	2.2839	3.1616	2.4703	1.2096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.223	C1	C5	H7	110.233
C1	C5	O8	107.910	H2	C1	H3	108.548
H2	C1	H4	108.452	H2	C1	C5	110.624
H3	C1	H4	108.600	H3	C1	C5	110.138
H4	C1	C5	110.419	C5	O8	C12	121.900
H6	C5	H7	108.603	H6	C5	O8	109.376
H7	C5	O8	109.475	O8	C12	N9	116.913
O8	C12	O13	119.772	N9	C12	O13	123.314
H10	N9	H11	114.852	H10	N9	C12	120.059
H11	N9	C12	112.998

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.336
2	H	0.124
3	H	0.122
4	H	0.124
5	C	0.016
6	H	0.147
7	H	0.124
8	O	-0.600
9	N	-0.681
10	H	0.193
11	H	0.188
12	C	1.343
13	O	-0.763

	x	y	z	Total
	2.574	4.293	-0.543	5.035
CHELPG
AIM
ESP

	x	y	z
x	10.674	0.226	-0.041
y	0.226	8.686	0.001
z	-0.041	0.001	6.498

<r²>	193.990
(<r²>)^1/2	13.928

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)