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	hartrees
Energy at 0K	-357.672272
Energy at 298.15K	-357.680566
HF Energy	-357.672272
Nuclear repulsion energy	257.016767

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	2945	35.74
2	A'	3232	2930	2.09
3	A'	3180	2882	15.42
4	A'	1851	1678	814.35
5	A'	1651	1496	0.78
6	A'	1618	1466	9.85
7	A'	1587	1439	137.11
8	A'	1547	1403	108.22
9	A'	1503	1362	144.74
10	A'	1241	1125	18.16
11	A'	1176	1066	289.91
12	A'	1096	993	14.65
13	A'	999	906	5.46
14	A'	836	757	1.80
15	A'	647	587	17.02
16	A'	420	381	6.70
17	A'	250	227	0.52
18	A"	3293	2984	30.71
19	A"	3249	2944	10.43
20	A"	1601	1452	6.16
21	A"	1409	1277	1.66
22	A"	1287	1167	4.75
23	A"	933	846	23.23
24	A"	885	802	2.14
25	A"	274	248	0.46
26	A"	127	115	0.60
27	A"	107	97	1.06

Atom	x (Å)	y (Å)	z (Å)
N1	1.085	-0.250	0.000
O2	0.000	0.509	0.000
O3	2.090	0.351	0.000
O4	0.944	-1.421	0.000
C5	-1.262	-0.178	0.000
C6	-2.317	0.902	0.000
H7	-1.319	-0.801	0.878
H8	-1.319	-0.801	-0.878
H9	-3.295	0.439	0.000
H10	-2.231	1.526	0.879
H11	-2.231	1.526	-0.879

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3239	1.1705	1.1797	2.3479	3.5912	2.6177	2.6177	4.4338	3.8628	3.8628
O2	1.3239		2.0957	2.1485	1.4370	2.3497	2.0559	2.0559	3.2958	2.6047	2.6047
O3	1.1705	2.0957		2.1098	3.3931	4.4406	3.7033	3.7033	5.3855	4.5631	4.5631
O4	1.1797	2.1485	2.1098		2.5319	4.0036	2.5049	2.5049	4.6292	4.4203	4.4203
C5	2.3479	1.4370	3.3931	2.5319		1.5100	1.0780	1.0780	2.1248	2.1489	2.1489
C6	3.5912	2.3497	4.4406	4.0036	1.5100		2.1607	2.1607	1.0826	1.0815	1.0815
H7	2.6177	2.0559	3.7033	2.5049	1.0780	2.1607		1.7559	2.4931	2.4999	3.0557
H8	2.6177	2.0559	3.7033	2.5049	1.0780	2.1607	1.7559		2.4931	3.0557	2.4999
H9	4.4338	3.2958	5.3855	4.6292	2.1248	1.0826	2.4931	2.4931		1.7572	1.7572
H10	3.8628	2.6047	4.5631	4.4203	2.1489	1.0815	2.4999	3.0557	1.7572		1.7583
H11	3.8628	2.6047	4.5631	4.4203	2.1489	1.0815	3.0557	2.4999	1.7572	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	116.454	O2	N1	O3	114.175
O2	N1	O4	118.110	O2	C5	C6	105.722
O2	C5	H7	108.821	O2	C5	H8	108.821
O3	N1	O4	127.715	C5	C6	H9	108.969
C5	C6	H10	110.953	C5	C6	H11	110.953
C6	C5	H7	112.134	C6	C5	H8	112.134
H7	C5	H8	109.070	H9	C6	H10	108.575
H9	C6	H11	108.575	H10	C6	H11	108.753

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

using model chemistry: HF/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	N	0.742
2	O	-0.219
3	O	-0.397
4	O	-0.432
5	C	0.092
6	C	-0.150
7	H	0.083
8	H	0.083
9	H	0.058
10	H	0.070
11	H	0.070

	x	y	z	Total
	-4.097	0.298	0.000	4.108
CHELPG
AIM
ESP

	x	y	z
x	7.804	0.127	0.000
y	0.127	6.482	0.000
z	0.000	0.000	4.705

<r²>	172.728
(<r²>)^1/2	13.143

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

using model chemistry: HF/Def2TZVPP

States and conformations

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