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	hartrees
Energy at 0K	-322.000535
Energy at 298.15K	-322.009996
Nuclear repulsion energy	249.356920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3953	3598	53.90
2	A	3830	3486	45.02
3	A	3250	2958	43.83
4	A	3236	2945	36.79
5	A	3205	2917	18.23
6	A	3172	2887	19.55
7	A	3153	2870	46.11
8	A	1977	1799	728.24
9	A	1780	1620	148.33
10	A	1654	1505	1.31
11	A	1618	1473	0.73
12	A	1599	1456	5.31
13	A	1569	1428	14.30
14	A	1531	1394	31.88
15	A	1478	1346	454.51
16	A	1427	1299	1.42
17	A	1288	1172	5.71
18	A	1271	1156	85.89
19	A	1221	1111	115.05
20	A	1191	1084	11.22
21	A	1062	967	4.53
22	A	939	854	11.73
23	A	899	818	1.00
24	A	877	798	47.47
25	A	633	576	20.80
26	A	605	550	6.03
27	A	567	516	71.46
28	A	407	371	3.61
29	A	379	345	158.77
30	A	278	253	0.44
31	A	230	210	2.83
32	A	109	99	0.58
33	A	97	88	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	2.540	-0.246	0.032
H2	2.664	-0.843	-0.861
H3	3.353	0.468	0.089
H4	2.591	-0.900	0.892
C5	1.216	0.484	0.002
H6	1.087	1.079	0.898
H7	1.174	1.141	-0.861
O8	0.194	-0.485	-0.082
N9	-1.419	1.132	0.063
H10	-0.801	1.828	-0.270
H11	-2.387	1.319	-0.032
C12	-1.097	-0.191	-0.007
O13	-1.907	-1.052	0.024

	C1	H2	H3	H4	C5	H6	H7	O8	N9	H10	H11	C12	O13
C1		1.0820	1.0836	1.0819	1.5114	2.1480	2.1415	2.3604	4.1912	3.9433	5.1697	3.6367	4.5195
H2	1.0820		1.7599	1.7558	2.1455	3.0457	2.4816	2.6146	4.6286	4.4146	5.5568	3.9111	4.6612
H3	1.0836	1.7599		1.7600	2.1380	2.4820	2.4702	3.3038	4.8174	4.3852	5.8040	4.4988	5.4758
H4	1.0819	1.7558	1.7600		2.1443	2.4857	3.0411	2.6204	4.5710	4.5053	5.5283	3.8613	4.5839
C5	1.5114	2.1455	2.1380	2.1443		1.0830	1.0856	1.4114	2.7143	2.4391	3.6993	2.4096	3.4813
H6	2.1480	3.0457	2.4820	2.4857	1.0830		1.7622	2.0504	2.6418	2.3431	3.6048	2.6833	3.7777
H7	2.1415	2.4816	2.4702	3.0411	1.0856	1.7622		2.0524	2.7526	2.1727	3.6610	2.7676	3.8847
O8	2.3604	2.6146	3.3038	2.6204	1.4114	2.0504	2.0524		2.2883	2.5248	3.1496	1.3258	2.1793
N9	4.1912	4.6286	4.8174	4.5710	2.7143	2.6418	2.7526	2.2883		0.9886	0.9911	1.3632	2.2381
H10	3.9433	4.4146	4.3852	4.5053	2.4391	2.3431	2.1727	2.5248	0.9886		1.6831	2.0571	3.0991
H11	5.1697	5.5568	5.8040	5.5283	3.6993	3.6048	3.6610	3.1496	0.9911	1.6831		1.9864	2.4193
C12	3.6367	3.9111	4.4988	3.8613	2.4096	2.6833	2.7676	1.3258	1.3632	2.0571	1.9864		1.1832
O13	4.5195	4.6612	5.4758	4.5839	3.4813	3.7777	3.8847	2.1793	2.2381	3.0991	2.4193	1.1832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.696	C1	C5	H7	110.014
C1	C5	O8	107.673	H2	C1	H3	108.711
H2	C1	H4	108.469	H2	C1	C5	110.554
H3	C1	H4	108.734	H3	C1	C5	109.860
H4	C1	C5	110.463	C5	O8	C12	123.325
H6	C5	H7	108.701	H6	C5	O8	109.876
H7	C5	O8	109.875	O8	C12	N9	116.633
O8	C12	O13	120.480	N9	C12	O13	122.868
H10	N9	H11	116.466	H10	N9	C12	121.200
H11	N9	C12	114.143

All results from a given calculation for NH₂COOC₂H₅ (Urethane)

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.267	-0.339	-0.425
2	H	0.107	0.104	0.129
3	H	0.087	0.061	0.086
4	H	0.109	0.108	0.134
5	C	0.025	0.524	0.486
6	H	0.092	-0.040	-0.019
7	H	0.066	-0.057	-0.037
8	O	-0.258	-0.545	-0.512
9	N	-0.326	-0.923	-0.904
10	H	0.182	0.350	0.342
11	H	0.194	0.390	0.392
12	C	0.401	1.030	0.976
13	O	-0.412	-0.665	-0.647

	x	y	z	Total
	2.657	4.596	-0.574	5.339
CHELPG
AIM
ESP	2.697	4.563	-0.596	5.334

	x	y	z
x	8.256	0.272	-0.045
y	0.272	6.910	-0.037
z	-0.045	-0.037	5.318

<r²>	189.079
(<r²>)^1/2	13.751

All results from a given calculation for NH2COOC2H5 (Urethane)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for NH₂COOC₂H₅ (Urethane)