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	hartrees
Energy at 0K	-209.029964
Energy at 298.15K	-209.036223
HF Energy	-209.029964
Nuclear repulsion energy	121.148791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3590	30.97
2	A'	3428	3404	2.36
3	A'	3081	3060	10.17
4	A'	2982	2961	6.01
5	A'	1685	1674	203.28
6	A'	1433	1423	25.34
7	A'	1391	1382	57.00
8	A'	1335	1326	0.03
9	A'	1220	1211	89.53
10	A'	1064	1057	163.64
11	A'	976	969	40.93
12	A'	852	846	2.20
13	A'	531	527	38.32
14	A'	409	406	1.75
15	A"	3043	3022	5.29
16	A"	1420	1410	8.87
17	A"	1027	1019	6.23
18	A"	811	805	19.32
19	A"	622	618	111.66
20	A"	510	506	15.80
21	A"	121	120	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.130	0.000
C2	0.945	-1.037	0.000
N3	0.251	1.382	0.000
O4	-1.297	-0.286	0.000
H5	1.987	-0.701	0.000
H6	0.767	-1.666	0.884
H7	0.767	-1.666	-0.884
H8	1.260	1.552	0.000
H9	-1.826	0.537	0.000

	C1	C2	N3	O4	H5	H6	H7	H8	H9
C1		1.5023	1.2765	1.3627	2.1541	2.1435	2.1435	1.8999	1.8704
C2	1.5023		2.5171	2.3651	1.0949	1.0990	1.0990	2.6088	3.1870
N3	1.2765	2.5171		2.2758	2.7121	3.2150	3.2150	1.0237	2.2413
O4	1.3627	2.3651	2.2758		3.3107	2.6353	2.6353	3.1497	0.9784
H5	2.1541	1.0949	2.7121	3.3107		1.7891	1.7891	2.3680	4.0088
H6	2.1435	1.0990	3.2150	2.6353	1.7891		1.7674	3.3735	3.5149
H7	2.1435	1.0990	3.2150	2.6353	1.7891	1.7674		3.3735	3.5149
H8	1.8999	2.6088	1.0237	3.1497	2.3680	3.3735	3.3735		3.2481
H9	1.8704	3.1870	2.2413	0.9784	4.0088	3.5149	3.5149	3.2481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.108	C1	C2	H6	110.015
C1	C2	H7	110.015	C1	N3	H8	110.900
C1	O4	H9	104.869	C2	C1	N3	129.692
C2	C1	O4	111.190	N3	C1	O4	119.118
H5	C2	H6	109.279	H5	C2	H7	109.279
H6	C2	H7	107.052

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

using model chemistry: PBEPBE/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	C	0.137
2	C	-0.272
3	N	-0.281
4	O	-0.237
5	H	0.094
6	H	0.114
7	H	0.114
8	H	0.127
9	H	0.204

	x	y	z	Total
	1.033	-1.028	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	6.066	0.051	0.000
y	0.051	6.576	0.000
z	0.000	0.000	3.907

<r²>	75.352
(<r²>)^1/2	8.681

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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