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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	-491.700043
Energy at 298.15K	-491.700808
HF Energy	-491.700043
Nuclear repulsion energy	80.198928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3723	3563	261.04
2	A'	2084	1995	741.54
3	A'	894	855	3.70
4	A'	628	601	315.83
5	A'	462	442	105.51
6	A"	499	477	1.63

Atom	x (Å)	y (Å)
N1	-0.134	1.681
C2	0.000	0.493
S3	0.026	-1.072
H4	0.523	2.436

	N1	C2	S3	H4
N1		1.1952	2.7578	1.0011
C2	1.1952		1.5658	2.0118
S3	2.7578	1.5658		3.5433
H4	1.0011	2.0118	3.5433

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

using model chemistry: B1B95/cc-pVTZ

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	-491.696746
Energy at 298.15K
HF Energy	-491.696746
Nuclear repulsion energy	80.216427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3926	3757	712.76
2	Σ	2192	2098	759.07
3	Σ	872	835	30.43
4	Π	495	473	5.95
4	Π	495	473	5.95
5	Π	437i	418i	146.90
5	Π	437i	418i	146.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-1.668
C2	0.000	0.000	-0.495
S3	0.000	0.000	1.081
H4	0.000	0.000	-2.655

	N1	C2	S3	H4
N1		1.1724	2.7493	0.9875
C2	1.1724		1.5770	2.1599
S3	2.7493	1.5770		3.7368
H4	0.9875	2.1599	3.7368

Number	Element	Mulliken
1	N	-0.157
2	C	0.078
3	S	-0.138
4	H	0.217

	x	y	z	Total
	1.112	1.721	0.000	2.049
CHELPG
AIM
ESP

	x	y	z
x	3.202	-0.142	0.000
y	-0.142	9.103	0.000
z	0.000	0.000	3.077

<r²>	60.192
(<r²>)^1/2	7.758