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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C*V	¹Σ

	hartrees
Energy at 0K	-488.866043
Energy at 298.15K	-488.866366
HF Energy	-488.772966
Nuclear repulsion energy	78.052361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3803	3803	618.04
2	A'	2159	2159	431.70
3	A'	781	781	18.40
4	A'	511	511	0.91
5	A'	175	175	293.70
6	A"	514	514	0.16

Atom	x (Å)	y (Å)
N1	-0.031	1.713
C2	0.000	0.528
S3	-0.001	-1.115
H4	0.236	2.673

	N1	C2	S3	H4
N1		1.1856	2.8279	0.9966
C2	1.1856		1.6425	2.1584
S3	2.8279	1.6425		3.7953
H4	0.9966	2.1584	3.7953

All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: B2PLYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C*V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-488.866009
Energy at 298.15K
HF Energy	-488.773594
Nuclear repulsion energy	78.036778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3832	3832	708.20
2	Σ	2173	2173	424.35
3	Σ	776	776	24.46
4	Π	517	517	0.20
4	Π	517	517	0.20
5	Π	116i	116i	224.70
5	Π	116i	116i	224.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.711
C2	0.000	0.000	-0.529
S3	0.000	0.000	1.116
H4	0.000	0.000	-2.706

	N1	C2	S3	H4
N1		1.1828	2.8276	0.9941
C2	1.1828		1.6448	2.1769
S3	2.8276	1.6448		3.8217
H4	0.9941	2.1769	3.8217

Number	Element	Mulliken
1	N	-0.734
2	C	0.148
3	S	0.201
4	H	0.385

	x	y	z	Total
	0.591	3.945	0.000	3.989
CHELPG
AIM
ESP

	x	y	z
x	1.691	-0.039	0.000
y	-0.039	8.339	0.000
z	0.000	0.000	1.661

<r²>	63.287
(<r²>)^1/2	7.955