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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	-489.230321
Energy at 298.15K	-489.230983
HF Energy	-489.230321
Nuclear repulsion energy	78.886990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3556	273.60
2	A'	2068	2055	424.97
3	A'	837	832	6.32
4	A'	514	511	140.61
5	A'	457	454	240.54
6	A"	501	498	0.38

Atom	x (Å)	y (Å)
N1	-0.097	1.705
C2	0.000	0.501
S3	0.015	-1.094
H4	0.442	2.563

	N1	C2	S3	H4
N1		1.2078	2.8004	1.0139
C2	1.2078		1.5944	2.1095
S3	2.8004	1.5944		3.6818
H4	1.0139	2.1095	3.6818

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

using model chemistry: BLYP/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	-489.229121
Energy at 298.15K
HF Energy	-489.229121
Nuclear repulsion energy	78.926725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3744	3720	607.03
2	Σ	2135	2122	428.41
3	Σ	826	821	19.98
4	Π	507	504	0.49
4	Π	507	504	0.49
5	Π	322i	320i	213.11
5	Π	322i	320i	213.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.696
C2	0.000	0.000	-0.502
S3	0.000	0.000	1.099
H4	0.000	0.000	-2.697

	N1	C2	S3	H4
N1		1.1939	2.7951	1.0006
C2	1.1939		1.6012	2.1945
S3	2.7951	1.6012		3.7957
H4	1.0006	2.1945	3.7957

Number	Element	Mulliken
1	N	-0.650
2	C	0.271
3	S	0.045
4	H	0.334

	x	y	z	Total
	1.078	2.631	0.000	2.843
CHELPG
AIM
ESP

	x	y	z
x	2.055	-0.075	0.000
y	-0.075	8.357	0.000
z	0.000	0.000	1.931

<r²>	61.788
(<r²>)^1/2	7.861