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	hartrees
Energy at 0K	-357.522039
Energy at 298.15K	-357.529630
HF Energy	-357.522039
Nuclear repulsion energy	243.186411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3025	15.57
2	A'	3088	2982	5.31
3	A'	3063	2958	11.14
4	A'	1575	1521	5.44
5	A'	1561	1507	7.59
6	A'	1460	1410	8.33
7	A'	1413	1365	151.32
8	A'	1376	1329	7.61
9	A'	1142	1103	18.90
10	A'	1095	1058	216.54
11	A'	991	957	43.48
12	A'	883	852	43.51
13	A'	808	780	113.47
14	A'	637	615	3.84
15	A'	489	472	0.65
16	A'	356	344	2.80
17	A'	213	205	0.37
18	A"	3157	3048	32.09
19	A"	3130	3023	0.44
20	A"	1554	1500	8.40
21	A"	1297	1253	0.19
22	A"	1169	1129	3.99
23	A"	850	820	2.09
24	A"	647	625	11.68
25	A"	245	237	0.51
26	A"	131	126	1.81
27	A"	79	76	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	1.131	-0.340	0.000
O2	0.000	0.650	0.000
O3	2.264	0.206	0.000
O4	0.797	-1.567	0.000
C5	-1.300	-0.091	0.000
C6	-2.346	1.027	0.000
H7	-1.357	-0.719	0.892
H8	-1.357	-0.719	-0.892
H9	-3.350	0.585	0.000
H10	-2.231	1.652	0.891
H11	-2.231	1.652	-0.891

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.5027	1.2579	1.2718	2.4437	3.7359	2.6705	2.6705	4.5752	4.0077	4.0077
O2	1.5027		2.3076	2.3553	1.4964	2.3763	2.1242	2.1242	3.3504	2.6029	2.6029
O3	1.2579	2.3076		2.3013	3.5770	4.6832	3.8430	3.8430	5.6271	4.8057	4.8057
O4	1.2718	2.3553	2.3013		2.5639	4.0746	2.4809	2.4809	4.6716	4.5075	4.5075
C5	2.4437	1.4964	3.5770	2.5639		1.5309	1.0926	1.0926	2.1584	2.1673	2.1673
C6	3.7359	2.3763	4.6832	4.0746	1.5309		2.1957	2.1957	1.0964	1.0943	1.0943
H7	2.6705	2.1242	3.8430	2.4809	1.0926	2.1957		1.7849	2.5431	2.5263	3.0923
H8	2.6705	2.1242	3.8430	2.4809	1.0926	2.1957	1.7849		2.5431	3.0923	2.5263
H9	4.5752	3.3504	5.6271	4.6716	2.1584	1.0964	2.5431	2.5431		1.7839	1.7839
H10	4.0077	2.6029	4.8057	4.5075	2.1673	1.0943	2.5263	3.0923	1.7839		1.7818
H11	4.0077	2.6029	4.8057	4.5075	2.1673	1.0943	3.0923	2.5263	1.7839	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	109.140	O2	N1	O3	113.126
O2	N1	O4	115.943	O2	C5	C6	103.427
O2	C5	H7	109.266	O2	C5	H8	109.266
O3	N1	O4	130.931	C5	C6	H9	109.366
C5	C6	H10	110.186	C5	C6	H11	110.186
C6	C5	H7	112.564	C6	C5	H8	112.564
H7	C5	H8	109.529	H9	C6	H10	109.038
H9	C6	H11	109.038	H10	C6	H11	109.001

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)

using model chemistry: TPSSh/3-21G*

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	N	0.488
2	O	-0.303
3	O	-0.254
4	O	-0.270
5	C	-0.202
6	C	-0.623
7	H	0.240
8	H	0.240
9	H	0.220
10	H	0.232
11	H	0.232

	x	y	z	Total
	-3.148	0.075	0.000	3.149
CHELPG
AIM
ESP

	x	y	z
x	8.345	-0.299	0.000
y	-0.299	5.768	0.000
z	0.000	0.000	3.558

<r²>	185.444
(<r²>)^1/2	13.618

All results from a given calculation for C2H5NO3 (Nitric acid, ethyl ester)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)