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	hartrees
Energy at 0K	-359.291587
Energy at 298.15K	-359.299560
HF Energy	-359.291587
Nuclear repulsion energy	253.077803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3020	12.63
2	A'	3072	2953	10.95
3	A'	3063	2944	10.23
4	A'	1778	1708	441.55
5	A'	1517	1458	2.87
6	A'	1493	1435	6.10
7	A'	1428	1373	24.06
8	A'	1404	1350	73.74
9	A'	1351	1298	189.62
10	A'	1153	1108	13.11
11	A'	1064	1022	67.52
12	A'	947	910	129.63
13	A'	908	872	154.38
14	A'	737	708	17.36
15	A'	589	566	1.30
16	A'	384	369	0.92
17	A'	230	221	0.46
18	A"	3150	3027	22.38
19	A"	3117	2996	4.50
20	A"	1479	1422	7.80
21	A"	1295	1245	0.85
22	A"	1179	1133	3.98
23	A"	825	793	0.59
24	A"	806	775	15.14
25	A"	255	245	0.41
26	A"	135	129	0.78
27	A"	87	84	0.44

Atom	x (Å)	y (Å)	z (Å)
N1	1.101	-0.294	0.000
O2	0.000	0.555	0.000
O3	2.139	0.291	0.000
O4	0.888	-1.475	0.000
C5	-1.265	-0.126	0.000
C6	-2.316	0.952	0.000
H7	-1.329	-0.762	0.884
H8	-1.329	-0.762	-0.884
H9	-3.304	0.490	0.000
H10	-2.233	1.583	0.885
H11	-2.233	1.583	-0.885

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.3902	1.1913	1.1995	2.3717	3.6369	2.6276	2.6276	4.4736	3.9263	3.9263
O2	1.3902		2.1549	2.2157	1.4373	2.3500	2.0698	2.0698	3.3046	2.6122	2.6122
O3	1.1913	2.1549		2.1631	3.4293	4.5037	3.7303	3.7303	5.4461	4.6434	4.6434
O4	1.1995	2.2157	2.1631		2.5406	4.0196	2.4913	2.4913	4.6293	4.4575	4.4575
C5	2.3717	1.4373	3.4293	2.5406		1.5059	1.0908	1.0908	2.1296	2.1541	2.1541
C6	3.6369	2.3500	4.5037	4.0196	1.5059		2.1666	2.1666	1.0907	1.0899	1.0899
H7	2.6276	2.0698	3.7303	2.4913	1.0908	2.1666		1.7686	2.4995	2.5126	3.0731
H8	2.6276	2.0698	3.7303	2.4913	1.0908	2.1666	1.7686		2.4995	3.0731	2.5126
H9	4.4736	3.3046	5.4461	4.6293	2.1296	1.0907	2.4995	2.4995		1.7680	1.7680
H10	3.9263	2.6122	4.6434	4.4575	2.1541	1.0899	2.5126	3.0731	1.7680		1.7702
H11	3.9263	2.6122	4.6434	4.4575	2.1541	1.0899	3.0731	2.5126	1.7680	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	114.024	O2	N1	O3	112.959
O2	N1	O4	117.461	O2	C5	C6	105.940
O2	C5	H7	109.142	O2	C5	H8	109.142
O3	N1	O4	129.581	C5	C6	H9	109.155
C5	C6	H10	111.151	C5	C6	H11	111.151
C6	C5	H7	112.107	C6	C5	H8	112.107
H7	C5	H8	108.324	H9	C6	H10	108.347
H9	C6	H11	108.347	H10	C6	H11	108.605

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

using model chemistry: HSEh1PBE/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
1	N	0.467
2	O	-0.200
3	O	-0.239
4	O	-0.266
5	C	-0.000
6	C	-0.286
7	H	0.102
8	H	0.102
9	H	0.101
10	H	0.110
11	H	0.110

	x	y	z	Total
	-3.414	0.248	0.000	3.423
CHELPG
AIM
ESP

<r²>	175.910
(<r²>)^1/2	13.263

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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