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	hartrees
Energy at 0K	-207.488494
Energy at 298.15K	-207.491913
HF Energy	-206.842471
Nuclear repulsion energy	102.430623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3927	3673	43.42
2	A	3192	2986	4.22
3	A	3111	2910	22.22
4	A	2448	2290	0.74
5	A	1530	1431	3.43
6	A	1465	1370	50.91
7	A	1418	1326	1.79
8	A	1250	1169	14.91
9	A	1128	1055	97.12
10	A	1021	954	20.61
11	A	921	861	22.52
12	A	592	554	4.07
13	A	401	375	98.20
14	A	316	296	64.42
15	A	218	204	9.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.589	0.038
C2	0.826	0.110	-0.006
O3	-1.510	-0.449	-0.108
H4	-0.703	1.142	0.970
H5	-0.726	1.276	-0.789
H6	-1.376	-1.077	0.604
N7	1.907	-0.277	-0.016

	C1	C2	O3	H4	H5	H6	N7
C1		1.4770	1.4076	1.0919	1.0867	1.9349	2.6252
C2	1.4770		2.4036	2.0873	2.0935	2.5742	1.1484
O3	1.4076	2.4036		2.0845	2.0139	0.9588	3.4220
H4	1.0919	2.0873	2.0845		1.7649	2.3471	3.1305
H5	1.0867	2.0935	2.0139	1.7649		2.8109	3.1536
H6	1.9349	2.5742	0.9588	2.3471	2.8109		3.4347
N7	2.6252	1.1484	3.4220	3.1305	3.1536	3.4347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.556	C1	O3	H6	108.206
C2	C1	O3	112.841	C2	C1	H4	107.740
C2	C1	H5	108.527	O3	C1	H4	112.399
O3	C1	H5	106.974	H4	C1	H5	108.212

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)