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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	-489.180177
Energy at 298.15K	-489.180506
HF Energy	-489.180177
Nuclear repulsion energy	79.664107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3832	3676	628.47
2	A'	2204	2114	514.95
3	A'	866	831	23.27
4	A'	526	504	0.56
5	A'	151	145	289.46
6	A"	529	507	0.26

Atom	x (Å)	y (Å)
N1	-0.033	1.682
C2	0.000	0.497
S3	0.001	-1.088
H4	0.219	2.645

	N1	C2	S3	H4
N1		1.1852	2.7696	0.9959
C2	1.1852		1.5847	2.1593
S3	2.7696	1.5847		3.7392
H4	0.9959	2.1593	3.7392

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

using model chemistry: B3PW91/3-21G*

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	-489.180157
Energy at 298.15K
HF Energy	-489.180157
Nuclear repulsion energy	79.662886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3860	3703	709.77
2	Σ	2217	2127	507.93
3	Σ	863	828	28.13
4	Π	531	509	0.35
4	Π	531	509	0.35
5	Π	92i	88i	236.90
5	Π	92i	88i	236.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.680
C2	0.000	0.000	-0.498
S3	0.000	0.000	1.089
H4	0.000	0.000	-2.674

	N1	C2	S3	H4
N1		1.1825	2.7688	0.9935
C2	1.1825		1.5863	2.1760
S3	2.7688	1.5863		3.7623
H4	0.9935	2.1760	3.7623

Number	Element	Mulliken
1	N	-0.767
2	C	0.353
3	S	0.025
4	H	0.388

	x	y	z	Total
	0.574	3.334	0.000	3.383
CHELPG
AIM
ESP

	x	y	z
x	1.937	-0.049	0.000
y	-0.049	8.057	0.000
z	0.000	0.000	1.917

<r²>	60.981
(<r²>)^1/2	7.809