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	hartrees
Energy at 0K	-209.011745
Energy at 298.15K	-209.018111
HF Energy	-209.011745
Nuclear repulsion energy	121.761597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3787	3787	54.78
2	A'	3559	3559	6.75
3	A'	3179	3179	9.67
4	A'	3065	3065	5.27
5	A'	1762	1762	255.30
6	A'	1463	1463	36.65
7	A'	1437	1437	62.16
8	A'	1364	1364	0.17
9	A'	1268	1268	92.65
10	A'	1114	1114	172.97
11	A'	1007	1007	29.72
12	A'	889	889	1.14
13	A'	550	550	39.67
14	A'	423	423	1.95
15	A"	3144	3144	4.50
16	A"	1444	1444	9.10
17	A"	1051	1051	6.19
18	A"	842	842	23.99
19	A"	632	632	114.21
20	A"	529	529	20.01
21	A"	125	125	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.129	0.000
C2	0.919	-1.052	0.000
N3	0.281	1.369	0.000
O4	-1.296	-0.254	0.000
H5	1.965	-0.733	0.000
H6	0.726	-1.674	0.884
H7	0.726	-1.674	-0.884
H8	1.288	1.514	0.000
H9	-1.816	0.562	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4963	1.2716	1.3513	2.1457	2.1344	2.1344	1.8919	1.8667
C2	1.4963		2.5038	2.3544	1.0937	1.0977	1.0977	2.5930	3.1757
N3	1.2716	2.5038		2.2628	2.6936	3.1992	3.1992	1.0177	2.2460
O4	1.3513	2.3544	2.2628		3.2960	2.6236	2.6236	3.1312	0.9680
H5	2.1457	1.0937	2.6936	3.2960		1.7894	1.7894	2.3473	3.9965
H6	2.1344	1.0977	3.1992	2.6236	1.7894		1.7683	3.3556	3.4985
H7	2.1344	1.0977	3.1992	2.6236	1.7894	1.7683		3.3556	3.4985
H8	1.8919	2.5930	1.0177	3.1312	2.3473	3.3556	3.3556		3.2462
H9	1.8667	3.1757	2.2460	0.9680	3.9965	3.4985	3.4985	3.2462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.926	C1	C2	H6	109.782
C1	C2	H7	109.782	C1	N3	H8	110.979
C1	O4	H9	106.008	C2	C1	N3	129.355
C2	C1	O4	111.435	N3	C1	O4	119.210
H5	C2	H6	109.486	H5	C2	H7	109.486
H6	C2	H7	107.305

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	C	-0.290
2	C	1.425
3	N	-0.113
4	O	-1.159
5	H	-0.222
6	H	-0.007
7	H	-0.007
8	H	-0.069
9	H	0.442

	x	y	z	Total
	1.101	-1.216	0.000	1.640
CHELPG
AIM
ESP

	x	y	z
x	6.292	0.097	0.000
y	0.097	7.006	0.000
z	0.000	0.000	4.534

<r²>	74.915
(<r²>)^1/2	8.655

All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃C(OH)=NH (Ethaninidic acid)