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	hartrees
Energy at 0K	-208.994277
Energy at 298.15K	-209.000640
HF Energy	-208.994277
Nuclear repulsion energy	121.842910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3806	3634	56.59
2	A'	3586	3424	6.61
3	A'	3187	3043	9.26
4	A'	3079	2940	5.30
5	A'	1774	1694	276.06
6	A'	1486	1419	22.90
7	A'	1454	1389	86.11
8	A'	1388	1325	2.10
9	A'	1265	1208	95.09
10	A'	1110	1060	180.48
11	A'	1019	973	29.62
12	A'	892	851	1.76
13	A'	554	529	44.46
14	A'	428	408	1.98
15	A"	3157	3014	3.45
16	A"	1474	1408	11.18
17	A"	1066	1017	7.17
18	A"	841	803	28.01
19	A"	635	606	142.90
20	A"	530	506	23.95
21	A"	129	123	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.919	-1.052	0.000
N3	0.278	1.370	0.000
O4	-1.293	-0.257	0.000
H5	1.964	-0.739	0.000
H6	0.727	-1.671	0.881
H7	0.727	-1.671	-0.881
H8	1.282	1.523	0.000
H9	-1.820	0.556	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.4977	1.2703	1.3494	2.1479	2.1331	2.1331	1.8935	1.8693
C2	1.4977		2.5054	2.3509	1.0907	1.0940	1.0940	2.6012	3.1767
N3	1.2703	2.5054		2.2609	2.7001	3.1976	3.1976	1.0158	2.2502
O4	1.3494	2.3509	2.2609		3.2925	2.6187	2.6187	3.1303	0.9688
H5	2.1479	1.0907	2.7001	3.2925		1.7820	1.7820	2.3633	3.9998
H6	2.1331	1.0940	3.1976	2.6187	1.7820		1.7628	3.3601	3.4966
H7	2.1331	1.0940	3.1976	2.6187	1.7820	1.7628		3.3601	3.4966
H8	1.8935	2.6012	1.0158	3.1303	2.3633	3.3601	3.3601		3.2494
H9	1.8693	3.1767	2.2502	0.9688	3.9998	3.4966	3.4966	3.2494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.185	C1	C2	H6	109.800
C1	C2	H7	109.800	C1	N3	H8	111.357
C1	O4	H9	106.320	C2	C1	N3	129.494
C2	C1	O4	111.212	N3	C1	O4	119.294
H5	C2	H6	109.309	H5	C2	H7	109.309
H6	C2	H7	107.356

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.208
2	C	-0.466
3	N	-0.519
4	O	-0.418
5	H	0.168
6	H	0.201
7	H	0.201
8	H	0.259
9	H	0.367

	x	y	z	Total
	1.270	-1.188	0.000	1.740
CHELPG
AIM
ESP

	x	y	z
x	5.596	0.221	0.000
y	0.221	6.572	0.000
z	0.000	0.000	3.939

<r²>	74.900
(<r²>)^1/2	8.654

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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