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	hartrees
Energy at 0K	-680.400417
Energy at 298.15K	-680.405544
HF Energy	-680.275868
Nuclear repulsion energy	83.690677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2293	2189	10.54
2	A	2284	2180	108.97
3	A	1155	1103	26.63
4	A	875	836	0.01
5	A	660	630	10.49
6	A	371	354	0.70
7	A	147	140	8.33
8	B	2301	2197	122.82
9	B	2266	2163	16.09
10	B	1148	1096	42.65
11	B	800	764	40.61
12	B	643	613	13.34

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	1.199	-0.086
P2	0.000	-1.199	-0.086
H3	-0.172	1.400	1.331
H4	1.433	1.307	-0.045
H5	0.172	-1.400	1.331
H6	-1.433	-1.307	-0.045

	P1	P2	H3	H4	H5	H6
P1		2.3987	1.4408	1.4381	2.9651	2.8879
P2	2.3987		2.9651	2.8879	1.4408	1.4381
H3	1.4408	2.9651		2.1164	2.8208	3.2885
H4	1.4381	2.8879	2.1164		3.2885	3.8801
H5	2.9651	1.4408	2.8208	3.2885		2.1164
H6	2.8879	1.4381	3.2885	3.8801	2.1164

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
P1	P2	H5	98.000	P1	P2	H6	94.302
P2	P1	H3	98.000	P2	P1	H4	94.302
H3	P1	H4	94.636	H5	P2	H6	94.636

All results from a given calculation for P₂H₄ (Diphosphine)

using model chemistry: MP2/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	ESP
1	P	0.020	-0.265
2	P	0.020	-0.261
3	H	-0.014	0.114
4	H	-0.006	0.151
5	H	-0.014	0.114
6	H	-0.006	0.147

	x	y	z	Total
	0.000	0.000	1.710	1.710
CHELPG
AIM
ESP	0.026	0.002	1.610	1.611

	x	y	z
x	5.590	0.556	0.000
y	0.556	9.612	0.000
z	0.000	0.000	5.253

<r²>	78.109
(<r²>)^1/2	8.838

All results from a given calculation for P2H4 (Diphosphine)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for P₂H₄ (Diphosphine)