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	hartrees
Energy at 0K	-323.511459
Energy at 298.15K	-323.520388
HF Energy	-323.511459
Nuclear repulsion energy	245.162596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3584	42.46
2	A	3509	3467	15.46
3	A	3066	3029	17.04
4	A	3059	3022	15.38
5	A	2984	2948	13.41
6	A	2972	2936	22.72
7	A	2917	2882	39.41
8	A	1771	1749	475.31
9	A	1564	1545	119.98
10	A	1465	1447	1.41
11	A	1448	1431	4.50
12	A	1432	1415	6.97
13	A	1369	1353	3.71
14	A	1351	1335	28.52
15	A	1284	1269	314.58
16	A	1258	1243	3.70
17	A	1132	1118	4.00
18	A	1114	1100	10.52
19	A	1063	1050	41.65
20	A	1040	1027	114.11
21	A	959	947	27.84
22	A	829	819	12.37
23	A	809	799	1.17
24	A	739	730	15.64
25	A	556	549	15.47
26	A	536	529	2.77
27	A	508	502	47.44
28	A	370	366	10.99
29	A	351	347	128.43
30	A	249	246	0.22
31	A	210	207	2.95
32	A	112	110	0.82
33	A	88	87	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	2.573	-0.245	0.043
H2	2.716	-0.849	-0.862
H3	3.394	0.481	0.112
H4	2.619	-0.909	0.915
C5	1.238	0.476	-0.001
H6	1.079	1.077	0.907
H7	1.197	1.148	-0.879
O8	0.201	-0.522	-0.105
N9	-1.409	1.168	0.077
H10	-0.780	1.844	-0.342
H11	-2.396	1.369	-0.040
C12	-1.120	-0.185	0.004
O13	-1.966	-1.055	0.027

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0972	1.0985	1.0970	1.5179	2.1741	2.1634	2.3921	4.2247	3.9691	5.2248	3.6931	4.6105
H2	1.0972		1.7823	1.7801	2.1632	3.0853	2.5082	2.6459	4.6859	4.4432	5.6322	3.9876	4.7699
H3	1.0985	1.7823		1.7827	2.1597	2.5199	2.5006	3.3538	4.8521	4.4148	5.8601	4.5642	5.5768
H4	1.0970	1.7801	1.7827		2.1604	2.5139	3.0772	2.6529	4.6088	4.5516	5.5906	3.9158	4.6727
C5	1.5179	2.1632	2.1597	2.1604		1.1013	1.1055	1.4423	2.7364	2.4616	3.7420	2.4482	3.5508
H6	2.1741	3.0853	2.5199	2.5139	1.1013		1.7913	2.0866	2.6243	2.3676	3.6137	2.6913	3.8202
H7	2.1634	2.5082	2.5006	3.0772	1.1055	1.7913		2.0918	2.7755	2.1639	3.6964	2.8147	3.9595
O8	2.3921	2.6459	3.3538	2.6529	1.4423	2.0866	2.0918		2.3409	2.5724	3.2132	1.3677	2.2360
N9	4.2247	4.6859	4.8521	4.6088	2.7364	2.6243	2.7755	2.3409		1.0141	1.0143	1.3850	2.2920
H10	3.9691	4.4432	4.4148	4.5516	2.4616	2.3676	2.1639	2.5724	1.0141		1.7114	2.0863	3.1541
H11	5.2248	5.6322	5.8601	5.5906	3.7420	3.6137	3.6964	3.2132	1.0143	1.7114		2.0111	2.4624
C12	3.6931	3.9876	4.5642	3.9158	2.4482	2.6913	2.8147	1.3677	1.3850	2.0863	2.0111		1.2140
O13	4.6105	4.7699	5.5768	4.6727	3.5508	3.8202	3.9595	2.2360	2.2920	3.1541	2.4624	1.2140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.214	C1	C5	H7	110.119
C1	C5	O8	107.793	H2	C1	H3	108.531
H2	C1	H4	108.444	H2	C1	C5	110.598
H3	C1	H4	108.581	H3	C1	C5	110.244
H4	C1	C5	110.382	C5	O8	C12	121.185
H6	C5	H7	108.529	H6	C5	O8	109.501
H7	C5	O8	109.672	O8	C12	N9	116.507
O8	C12	O13	119.891	N9	C12	O13	123.602
H10	N9	H11	115.071	H10	N9	C12	120.037
H11	N9	C12	112.990

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.251
2	H	0.095
3	H	0.078
4	H	0.097
5	C	-0.036
6	H	0.100
7	H	0.076
8	O	-0.166
9	N	-0.284
10	H	0.157
11	H	0.189
12	C	0.244
13	O	-0.299

	x	y	z	Total
	2.471	4.249	-0.534	4.944
CHELPG
AIM
ESP

	x	y	z
x	10.342	0.260	-0.040
y	0.260	8.289	-0.043
z	-0.040	-0.043	6.099

<r²>	193.906
(<r²>)^1/2	13.925

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)