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	hartrees
Energy at 0K	-323.690450
Energy at 298.15K	-323.699407
HF Energy	-323.690450
Nuclear repulsion energy	245.220921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3594	37.48
2	A	3532	3478	14.36
3	A	3075	3028	24.49
4	A	3064	3018	21.49
5	A	2995	2949	23.62
6	A	2994	2948	18.20
7	A	2939	2894	43.51
8	A	1763	1736	514.95
9	A	1594	1570	108.28
10	A	1487	1464	1.04
11	A	1471	1448	3.78
12	A	1456	1433	6.09
13	A	1390	1369	4.53
14	A	1373	1352	12.67
15	A	1286	1267	273.89
16	A	1280	1260	70.03
17	A	1147	1129	3.82
18	A	1122	1105	8.73
19	A	1064	1047	14.53
20	A	1036	1020	179.21
21	A	958	944	29.16
22	A	828	816	10.29
23	A	822	809	1.03
24	A	742	731	16.91
25	A	562	554	14.81
26	A	538	530	3.12
27	A	509	501	51.41
28	A	373	367	14.83
29	A	356	351	118.97
30	A	246	243	0.24
31	A	210	207	2.63
32	A	103	101	0.85
33	A	85	84	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	2.571	-0.246	0.029
H2	2.700	-0.860	-0.866
H3	3.385	0.484	0.072
H4	2.637	-0.894	0.907
C5	1.237	0.475	-0.002
H6	1.098	1.084	0.899
H7	1.175	1.126	-0.886
O8	0.199	-0.528	-0.068
N9	-1.402	1.166	0.067
H10	-0.746	1.853	-0.267
H11	-2.377	1.388	-0.059
C12	-1.122	-0.184	-0.008
O13	-1.971	-1.048	0.020

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0933	1.0948	1.0932	1.5161	2.1672	2.1607	2.3908	4.2168	3.9362	5.2119	3.6938	4.6120
H2	1.0933		1.7769	1.7751	2.1601	3.0762	2.5034	2.6462	4.6691	4.4259	5.6109	3.9749	4.7576
H3	1.0948	1.7769		1.7770	2.1492	2.5052	2.4931	3.3464	4.8359	4.3651	5.8345	4.5574	5.5712
H4	1.0932	1.7751	1.7770		2.1582	2.5064	3.0713	2.6512	4.6112	4.5129	5.5933	3.9334	4.6950
C5	1.5161	2.1601	2.1492	2.1582		1.0971	1.1001	1.4451	2.7296	2.4296	3.7288	2.4497	3.5511
H6	2.1672	3.0762	2.5052	2.5064	1.0971		1.7878	2.0843	2.6366	2.3132	3.6178	2.7132	3.8391
H7	2.1607	2.5034	2.4931	3.0713	1.1001	1.7878		2.0875	2.7482	2.1451	3.6567	2.7863	3.9294
O8	2.3908	2.6462	3.3464	2.6512	1.4451	2.0843	2.0875		2.3347	2.5691	3.2108	1.3663	2.2327
N9	4.2168	4.6691	4.8359	4.6112	2.7296	2.6366	2.7482	2.3347		1.0073	1.0080	1.3806	2.2858
H10	3.9362	4.4259	4.3651	4.5129	2.4296	2.3132	2.1451	2.5691	1.0073		1.7088	2.0874	3.1615
H11	5.2119	5.6109	5.8345	5.5933	3.7288	3.6178	3.6567	3.2108	1.0080	1.7088		2.0127	2.4712
C12	3.6938	3.9749	4.5574	3.9334	2.4497	2.7132	2.7863	1.3663	1.3806	2.0874	2.0127		1.2112
O13	4.6120	4.7576	5.5712	4.6950	3.5511	3.8391	3.9294	2.2327	2.2858	3.1615	2.4712	1.2112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.040	C1	C5	H7	110.351
C1	C5	O8	107.662	H2	C1	H3	108.597
H2	C1	H4	108.552	H2	C1	C5	110.704
H3	C1	H4	108.613	H3	C1	C5	109.757
H4	C1	C5	110.562	C5	O8	C12	121.208
H6	C5	H7	108.915	H6	C5	O8	109.387
H7	C5	O8	109.462	O8	C12	N9	116.408
O8	C12	O13	119.929	N9	C12	O13	123.621
H10	N9	H11	115.980	H10	N9	C12	121.103
H11	N9	C12	113.935

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B97D3/aug-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	-0.536
2	H	0.131
3	H	0.136
4	H	0.139
5	C	0.186
6	H	0.156
7	H	0.150
8	O	-0.212
9	N	-0.048
10	H	0.102
11	H	0.023
12	C	0.421
13	O	-0.648

	x	y	z	Total
	2.568	4.257	-0.548	5.001
CHELPG
AIM
ESP

	x	y	z
x	10.830	0.223	-0.038
y	0.223	8.882	-0.008
z	-0.038	-0.008	6.641

<r²>	194.174
(<r²>)^1/2	13.935

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)