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	hartrees
Energy at 0K	-323.644132
Energy at 298.15K	-323.653312
Nuclear repulsion energy	247.674855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3594	43.42
2	A	3630	3477	25.98
3	A	3164	3031	15.83
4	A	3159	3025	15.59
5	A	3071	2941	12.23
6	A	3067	2937	23.78
7	A	3004	2877	38.66
8	A	1885	1805	478.89
9	A	1623	1555	134.26
10	A	1519	1455	1.40
11	A	1495	1431	2.90
12	A	1477	1415	5.19
13	A	1426	1366	14.84
14	A	1396	1337	46.81
15	A	1352	1294	317.69
16	A	1305	1250	1.20
17	A	1177	1127	4.78
18	A	1165	1115	56.58
19	A	1126	1079	74.06
20	A	1096	1049	23.14
21	A	1002	959	13.14
22	A	870	833	10.97
23	A	835	799	0.70
24	A	784	751	29.89
25	A	576	552	25.00
26	A	555	532	8.59
27	A	537	515	61.16
28	A	395	379	60.09
29	A	377	361	67.18
30	A	257	246	0.38
31	A	222	212	2.44
32	A	123	117	0.49
33	A	97	93	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	2.541	-0.245	0.055
H2	2.688	-0.872	-0.825
H3	3.354	0.481	0.107
H4	2.580	-0.880	0.941
C5	1.211	0.467	-0.021
H6	1.049	1.094	0.863
H7	1.178	1.112	-0.911
O8	0.197	-0.523	-0.102
N9	-1.372	1.159	0.081
H10	-0.733	1.832	-0.302
H11	-2.348	1.378	-0.018
C12	-1.107	-0.185	-0.009
O13	-1.952	-1.036	0.030

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0908	1.0915	1.0907	1.5102	2.1614	2.1521	2.3649	4.1567	3.8929	5.1511	3.6481	4.5618
H2	1.0908		1.7732	1.7693	2.1498	3.0664	2.4950	2.6168	4.6289	4.3916	5.5739	3.9414	4.7208
H3	1.0915	1.7732		1.7736	2.1470	2.5026	2.4845	3.3194	4.7746	4.3239	5.7735	4.5118	5.5194
H4	1.0907	1.7693	1.7736		2.1483	2.4997	3.0601	2.6252	4.5293	4.4580	5.5047	3.8700	4.6254
C5	1.5102	2.1498	2.1470	2.1483		1.0958	1.0992	1.4198	2.6758	2.3914	3.6734	2.4079	3.5028
H6	2.1614	3.0664	2.5026	2.4997	1.0958		1.7786	2.0668	2.5445	2.2526	3.5205	2.6538	3.7732
H7	2.1521	2.4950	2.4845	3.0601	1.0992	1.7786		2.0714	2.7361	2.1304	3.6464	2.7774	3.9111
O8	2.3649	2.6168	3.3194	2.6252	1.4198	2.0668	2.0714		2.3076	2.5402	3.1777	1.3501	2.2136
N9	4.1567	4.6289	4.7746	4.5293	2.6758	2.5445	2.7361	2.3076		1.0042	1.0051	1.3730	2.2711
H10	3.8929	4.3916	4.3239	4.4580	2.3914	2.2526	2.1304	2.5402	1.0042		1.7017	2.0724	3.1344
H11	5.1511	5.5739	5.7735	5.5047	3.6734	3.5205	3.6464	3.1777	1.0051	1.7017		1.9958	2.4466
C12	3.6481	3.9414	4.5118	3.8700	2.4079	2.6538	2.7774	1.3501	1.3730	2.0724	1.9958		1.2003
O13	4.5618	4.7208	5.5194	4.6254	3.5028	3.7732	3.9111	2.2136	2.2711	3.1344	2.4466	1.2003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.076	C1	C5	H7	110.131
C1	C5	O8	107.594	H2	C1	H3	108.686
H2	C1	H4	108.396	H2	C1	C5	110.452
H3	C1	H4	108.729	H3	C1	C5	110.186
H4	C1	C5	110.338	C5	O8	C12	120.728
H6	C5	H7	108.247	H6	C5	O8	109.817
H7	C5	O8	109.977	O8	C12	N9	115.862
O8	C12	O13	120.328	N9	C12	O13	123.771
H10	N9	H11	115.748	H10	N9	C12	120.546
H11	N9	C12	113.210

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.410
2	H	0.149
3	H	0.132
4	H	0.151
5	C	-0.084
6	H	0.132
7	H	0.114
8	O	-0.254
9	N	-0.606
10	H	0.269
11	H	0.282
12	C	0.515
13	O	-0.391

	x	y	z	Total
	2.326	4.070	-0.594	4.725
CHELPG
AIM
ESP

	x	y	z
x	8.734	0.232	-0.087
y	0.232	7.005	-0.070
z	-0.087	-0.070	5.113

<r²>	189.398
(<r²>)^1/2	13.762

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)