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	hartrees
Energy at 0K	-207.608527
Energy at 298.15K	-207.611893
HF Energy	-206.847212
Nuclear repulsion energy	102.201887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3709	48.07
2	A	3147	3007	3.77
3	A	3072	2935	20.89
4	A	2341	2237	1.16
5	A	1517	1450	2.29
6	A	1443	1379	46.43
7	A	1402	1339	2.55
8	A	1250	1194	15.96
9	A	1119	1069	95.68
10	A	1006	962	21.41
11	A	906	866	17.51
12	A	583	557	1.64
13	A	378	361	41.52
14	A	301	288	96.73
15	A	216	206	11.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.574	0.589	0.038
C2	0.825	0.110	-0.006
O3	-1.509	-0.452	-0.111
H4	-0.711	1.147	0.967
H5	-0.729	1.275	-0.792
H6	-1.399	-1.064	0.619
N7	1.915	-0.277	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4802	1.4065	1.0921	1.0874	1.9369	2.6360
C2	1.4802		2.4030	2.0936	2.0955	2.5918	1.1559
O3	1.4065	2.4030		2.0861	2.0129	0.9591	3.4292
H4	1.0921	2.0936	2.0861		1.7636	2.3413	3.1444
H5	1.0874	2.0955	2.0129	1.7636		2.8124	3.1623
H6	1.9369	2.5918	0.9591	2.3413	2.8124		3.4647
N7	2.6360	1.1559	3.4292	3.1444	3.1623	3.4647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.610	C1	O3	H6	108.436
C2	C1	O3	112.667	C2	C1	H4	108.008
C2	C1	H5	108.430	O3	C1	H4	112.603
O3	C1	H5	106.934	H4	C1	H5	108.031

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: QCISD/cc-pVTZ

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: QCISD/cc-pVTZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)