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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	-489.162602
Energy at 298.15K	-489.162982
HF Energy	-489.162602
Nuclear repulsion energy	78.224758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3771	3653	559.81
2	A'	2174	2106	448.50
3	A'	799	774	14.32
4	A'	519	503	0.67
5	A'	199	192	311.00
6	A"	525	509	0.08

Atom	x (Å)	y (Å)
N1	-0.041	1.710
C2	0.000	0.524
S3	0.000	-1.111
H4	0.282	2.657

	N1	C2	S3	H4
N1		1.1870	2.8214	1.0004
C2	1.1870		1.6348	2.1518
S3	2.8214	1.6348		3.7785
H4	1.0004	2.1518	3.7785

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

using model chemistry: TPSSh/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	-489.162545
Energy at 298.15K
HF Energy	-489.162545
Nuclear repulsion energy	78.215292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3820	3701	689.71
2	Σ	2196	2127	440.24
3	Σ	793	768	20.83
4	Π	529	513	0.16
4	Π	529	513	0.16
5	Π	105i	101i	227.70
5	Π	105i	101i	227.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.708
C2	0.000	0.000	-0.525
S3	0.000	0.000	1.113
H4	0.000	0.000	-2.704

	N1	C2	S3	H4
N1		1.1828	2.8205	0.9964
C2	1.1828		1.6378	2.1792
S3	2.8205	1.6378		3.8170
H4	0.9964	2.1792	3.8170

Number	Element	Mulliken
1	N	-0.755
2	C	0.137
3	S	0.232
4	H	0.386

	x	y	z	Total
	0.713	3.687	0.000	3.755
CHELPG
AIM
ESP

	x	y	z
x	1.734	-0.045	0.000
y	-0.045	8.157	0.000
z	0.000	0.000	1.691

<r²>	62.963
(<r²>)^1/2	7.935