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	hartrees
Energy at 0K	-359.529327
Energy at 298.15K	-359.537128
HF Energy	-359.529327
Nuclear repulsion energy	249.911338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3011	18.79
2	A'	3074	2947	12.27
3	A'	3063	2936	14.84
4	A'	1741	1669	337.12
5	A'	1541	1477	1.93
6	A'	1524	1461	5.45
7	A'	1436	1376	0.61
8	A'	1402	1344	23.26
9	A'	1318	1264	245.15
10	A'	1145	1098	14.70
11	A'	1032	989	45.55
12	A'	916	879	38.20
13	A'	857	821	226.41
14	A'	691	662	27.22
15	A'	556	533	0.53
16	A'	367	352	0.49
17	A'	219	210	0.53
18	A"	3154	3024	31.66
19	A"	3124	2995	7.30
20	A"	1512	1450	5.63
21	A"	1288	1234	0.40
22	A"	1182	1133	4.16
23	A"	818	785	0.24
24	A"	753	722	14.60
25	A"	253	243	0.49
26	A"	135	130	1.05
27	A"	78	75	0.30

Atom	x (Å)	y (Å)	z (Å)
N1	1.110	-0.314	0.000
O2	0.000	0.575	0.000
O3	2.172	0.265	0.000
O4	0.869	-1.509	0.000
C5	-1.281	-0.113	0.000
C6	-2.325	0.990	0.000
H7	-1.344	-0.746	0.889
H8	-1.344	-0.746	-0.889
H9	-3.322	0.539	0.000
H10	-2.228	1.619	0.888
H11	-2.228	1.619	-0.888

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4220	1.2097	1.2186	2.3989	3.6743	2.6455	2.6455	4.5131	3.9585	3.9585
O2	1.4220		2.1943	2.2576	1.4535	2.3620	2.0838	2.0838	3.3221	2.6163	2.6163
O3	1.2097	2.1943		2.2004	3.4734	4.5557	3.7652	3.7652	5.5010	4.6893	4.6893
O4	1.2186	2.2576	2.2004		2.5634	4.0556	2.5039	2.5039	4.6646	4.4907	4.4907
C5	2.3989	1.4535	3.4734	2.5634		1.5189	1.0934	1.0934	2.1427	2.1646	2.1646
C6	3.6743	2.3620	4.5557	4.0556	1.5189		2.1835	2.1835	1.0939	1.0927	1.0927
H7	2.6455	2.0838	3.7652	2.5039	1.0934	2.1835		1.7772	2.5206	2.5252	3.0878
H8	2.6455	2.0838	3.7652	2.5039	1.0934	2.1835	1.7772		2.5206	3.0878	2.5252
H9	4.5131	3.3221	5.5010	4.6646	2.1427	1.0939	2.5206	2.5206		1.7751	1.7751
H10	3.9585	2.6163	4.6893	4.4907	2.1646	1.0927	2.5252	3.0878	1.7751		1.7768
H11	3.9585	2.6163	4.6893	4.4907	2.1646	1.0927	3.0878	2.5252	1.7751	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	113.079	O2	N1	O3	112.735
O2	N1	O4	117.305	O2	C5	C6	105.225
O2	C5	H7	108.992	O2	C5	H8	108.992
O3	N1	O4	129.960	C5	C6	H9	109.101
C5	C6	H10	110.905	C5	C6	H11	110.905
C6	C5	H7	112.389	C6	C5	H8	112.389
H7	C5	H8	108.723	H9	C6	H10	108.543
H9	C6	H11	108.543	H10	C6	H11	108.782

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

using model chemistry: TPSSh/6-31G**

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	0.749
2	O	-0.388
3	O	-0.355
4	O	-0.370
5	C	0.010
6	C	-0.395
7	H	0.153
8	H	0.153
9	H	0.140
10	H	0.151
11	H	0.151

	x	y	z	Total
	-3.355	0.224	0.000	3.363
CHELPG
AIM
ESP

	x	y	z
x	8.332	-0.219	0.000
y	-0.219	6.221	0.000
z	0.000	0.000	4.271

<r²>	178.947
(<r²>)^1/2	13.377

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

using model chemistry: TPSSh/6-31G**

States and conformations

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