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	hartrees
Energy at 0K	-323.463466
Energy at 298.15K	-323.472420
Nuclear repulsion energy	244.824109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3626	3593	37.30
2	A	3508	3476	13.48
3	A	3069	3041	20.26
4	A	3061	3033	19.18
5	A	2985	2958	14.95
6	A	2972	2945	27.22
7	A	2912	2886	44.66
8	A	1798	1782	452.30
9	A	1572	1558	126.90
10	A	1471	1458	1.35
11	A	1452	1439	5.06
12	A	1432	1419	7.85
13	A	1376	1364	5.11
14	A	1352	1340	27.62
15	A	1283	1271	316.22
16	A	1262	1250	7.14
17	A	1135	1125	4.80
18	A	1116	1106	10.43
19	A	1064	1054	29.66
20	A	1041	1031	127.61
21	A	958	949	30.97
22	A	829	821	15.28
23	A	814	806	1.37
24	A	739	732	21.46
25	A	557	551	16.76
26	A	534	529	2.48
27	A	513	509	62.97
28	A	372	369	20.49
29	A	354	351	119.65
30	A	254	252	0.34
31	A	210	208	2.80
32	A	111	110	0.99
33	A	86	85	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	2.568	-0.247	0.043
H2	2.707	-0.869	-0.853
H3	3.391	0.481	0.095
H4	2.618	-0.897	0.928
C5	1.233	0.473	-0.010
H6	1.082	1.094	0.891
H7	1.188	1.129	-0.902
O8	0.202	-0.533	-0.088
N9	-1.391	1.171	0.073
H10	-0.737	1.856	-0.290
H11	-2.374	1.399	-0.032
C12	-1.125	-0.184	-0.010
O13	-1.976	-1.047	0.027

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0992	1.1006	1.0991	1.5175	2.1737	2.1655	2.3863	4.2052	3.9312	5.2093	3.6930	4.6135
H2	1.0992		1.7860	1.7827	2.1644	3.0879	2.5103	2.6404	4.6705	4.4276	5.6245	3.9822	4.7678
H3	1.1006	1.7860		1.7861	2.1610	2.5184	2.5040	3.3516	4.8321	4.3684	5.8397	4.5658	5.5811
H4	1.0991	1.7827	1.7861		2.1621	2.5149	3.0816	2.6456	4.5912	4.5076	5.5779	3.9233	4.6838
C5	1.5175	2.1644	2.1610	2.1621		1.1045	1.1080	1.4427	2.7165	2.4232	3.7242	2.4474	3.5511
H6	2.1737	3.0879	2.5184	2.5149	1.1045		1.7966	2.0929	2.6060	2.2990	3.5905	2.7047	3.8321
H7	2.1655	2.5103	2.5040	3.0816	1.1080	1.7966		2.0968	2.7575	2.1466	3.6768	2.8047	3.9504
O8	2.3863	2.6404	3.3516	2.6456	1.4427	2.0929	2.0968		2.3385	2.5753	3.2207	1.3738	2.2408
N9	4.2052	4.6705	4.8321	4.5912	2.7165	2.6060	2.7575	2.3385		1.0149	1.0147	1.3839	2.2947
H10	3.9312	4.4276	4.3684	4.5076	2.4232	2.2990	2.1466	2.5753	1.0149		1.7198	2.0960	3.1729
H11	5.2093	5.6245	5.8397	5.5779	3.7242	3.5905	3.6768	3.2207	1.0147	1.7198		2.0171	2.4790
C12	3.6930	3.9822	4.5658	3.9233	2.4474	2.7047	2.8047	1.3738	1.3839	2.0960	2.0171		1.2128
O13	4.6135	4.7678	5.5811	4.6838	3.5511	3.8321	3.9504	2.2408	2.2947	3.1729	2.4790	1.2128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.015	C1	C5	H7	110.153
C1	C5	O8	107.411	H2	C1	H3	108.563
H2	C1	H4	108.377	H2	C1	C5	110.597
H3	C1	H4	108.581	H3	C1	C5	110.246
H4	C1	C5	110.416	C5	O8	C12	120.649
H6	C5	H7	108.585	H6	C5	O8	109.786
H7	C5	O8	109.884	O8	C12	N9	115.982
O8	C12	O13	119.927	N9	C12	O13	124.044
H10	N9	H11	115.853	H10	N9	C12	121.033
H11	N9	C12	113.589

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: PBEPBE/6-311G**

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	-0.339
2	H	0.139
3	H	0.122
4	H	0.141
5	C	-0.118
6	H	0.135
7	H	0.116
8	O	-0.279
9	N	-0.446
10	H	0.219
11	H	0.231
12	C	0.407
13	O	-0.326

	x	y	z	Total
	2.229	4.218	-0.587	4.807
CHELPG
AIM
ESP

	x	y	z
x	9.512	0.256	-0.073
y	0.256	7.469	-0.073
z	-0.073	-0.073	5.318

<r²>	193.932
(<r²>)^1/2	13.926

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)