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	hartrees
Energy at 0K	-323.687480
Energy at 298.15K	-323.696684
Nuclear repulsion energy	246.955225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3728	3573	46.00
2	A	3606	3455	23.84
3	A	3175	3042	15.14
4	A	3169	3037	15.24
5	A	3086	2957	25.14
6	A	3077	2949	13.53
7	A	3015	2889	44.06
8	A	1891	1812	514.83
9	A	1608	1541	147.49
10	A	1505	1442	0.42
11	A	1481	1420	2.56
12	A	1460	1399	6.92
13	A	1429	1370	21.35
14	A	1394	1336	104.03
15	A	1357	1301	269.01
16	A	1301	1247	1.15
17	A	1172	1123	5.77
18	A	1168	1119	59.34
19	A	1132	1085	71.59
20	A	1102	1056	35.02
21	A	1009	967	14.91
22	A	876	840	12.88
23	A	836	801	0.80
24	A	787	754	36.96
25	A	584	559	34.83
26	A	560	537	19.22
27	A	546	523	73.50
28	A	409	392	89.81
29	A	381	365	6.84
30	A	264	253	0.58
31	A	217	208	2.39
32	A	114	109	1.23
33	A	91	87	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	2.545	-0.244	0.047
H2	2.693	-0.852	-0.856
H3	3.364	0.485	0.117
H4	2.591	-0.908	0.920
C5	1.215	0.469	-0.004
H6	1.056	1.076	0.902
H7	1.179	1.142	-0.881
O8	0.199	-0.523	-0.108
N9	-1.378	1.162	0.084
H10	-0.754	1.824	-0.358
H11	-2.362	1.368	-0.032
C12	-1.109	-0.184	-0.010
O13	-1.953	-1.042	0.033

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0983	1.0988	1.0982	1.5095	2.1660	2.1559	2.3677	4.1683	3.9149	5.1660	3.6547	4.5683
H2	1.0983		1.7842	1.7797	2.1568	3.0799	2.5033	2.6246	4.6386	4.3921	5.5823	3.9513	4.7342
H3	1.0988	1.7842		1.7845	2.1526	2.5091	2.4910	3.3295	4.7912	4.3569	5.7962	4.5246	5.5327
H4	1.0982	1.7797	1.7845		2.1548	2.5092	3.0728	2.6319	4.5548	4.5046	5.5340	3.8830	4.6316
C5	1.5095	2.1568	2.1526	2.1548		1.1023	1.1062	1.4233	2.6865	2.4170	3.6890	2.4138	3.5098
H6	2.1660	3.0799	2.5091	2.5092	1.1023		1.7883	2.0756	2.5694	2.3286	3.5551	2.6654	3.7801
H7	2.1559	2.5033	2.4910	3.0728	1.1062	1.7883		2.0803	2.7333	2.1156	3.6483	2.7835	3.9254
O8	2.3677	2.6246	3.3295	2.6319	1.4233	2.0756	2.0803		2.3162	2.5452	3.1845	1.3542	2.2181
N9	4.1683	4.6386	4.7912	4.5548	2.6865	2.5694	2.7333	2.3162		1.0112	1.0116	1.3767	2.2781
H10	3.9149	4.3921	4.3569	4.5046	2.4170	2.3286	2.1156	2.5452	1.0112		1.7027	2.0687	3.1306
H11	5.1660	5.5823	5.7962	5.5340	3.6890	3.5551	3.6483	3.1845	1.0116	1.7027		1.9956	2.4452
C12	3.6547	3.9513	4.5246	3.8830	2.4138	2.6654	2.7835	1.3542	1.3767	2.0687	1.9956		1.2040
O13	4.5683	4.7342	5.5327	4.6316	3.5098	3.7801	3.9254	2.2181	2.2781	3.1306	2.4452	1.2040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.093	C1	C5	H7	110.066
C1	C5	O8	107.630	H2	C1	H3	108.601
H2	C1	H4	108.242	H2	C1	C5	110.609
H3	C1	H4	108.636	H3	C1	C5	110.243
H4	C1	C5	110.447	C5	O8	C12	120.681
H6	C5	H7	108.146	H6	C5	O8	109.886
H7	C5	O8	110.024	O8	C12	N9	116.017
O8	C12	O13	120.127	N9	C12	O13	123.809
H10	N9	H11	114.655	H10	N9	C12	119.281
H11	N9	C12	112.457

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.070
2	H	0.062
3	H	0.045
4	H	0.064
5	C	0.017
6	H	0.052
7	H	0.041
8	O	-0.273
9	N	-0.167
10	H	0.108
11	H	0.121
12	C	0.277
13	O	-0.279

	x	y	z	Total
	2.247	4.168	-0.678	4.783
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	190.421
(<r²>)^1/2	13.799

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)