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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	-491.342539
Energy at 298.15K	-491.343268
HF Energy	-491.342539
Nuclear repulsion energy	79.006077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3529	160.72
2	A'	2024	1991	526.35
3	A'	868	854	1.36
4	A'	693	682	341.82
5	A'	442	435	42.47
6	A"	464	457	2.58

Atom	x (Å)	y (Å)
N1	-0.184	1.704
C2	0.000	0.498
S3	0.050	-1.086
H4	0.494	2.462

	N1	C2	S3	H4
N1		1.2202	2.8004	1.0167
C2	1.2202		1.5851	2.0248
S3	2.8004	1.5851		3.5757
H4	1.0167	2.0248	3.5757

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-491.336881
Energy at 298.15K
HF Energy	-491.336881
Nuclear repulsion energy	79.108774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3852	3788	629.35
2	Σ	2146	2110	554.42
3	Σ	852	838	19.90
4	Π	460	453	6.71
4	Π	460	453	6.71
5	Π	543i	534i	169.73
5	Π	543i	534i	169.73

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.693
C2	0.000	0.000	-0.499
S3	0.000	0.000	1.096
H4	0.000	0.000	-2.692

	N1	C2	S3	H4
N1		1.1944	2.7889	0.9993
C2	1.1944		1.5945	2.1936
S3	2.7889	1.5945		3.7882
H4	0.9993	2.1936	3.7882

Number	Element	Mulliken
1	N	-0.555
2	C	0.237
3	S	-0.048
4	H	0.366

	x	y	z	Total
	1.195	1.809	0.000	2.168
CHELPG
AIM
ESP

	x	y	z
x	2.540	-0.266	0.000
y	-0.266	8.876	0.000
z	0.000	0.000	2.323

<r²>	61.489
(<r²>)^1/2	7.841