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	hartrees
Energy at 0K	-187.971803
Energy at 298.15K	-187.976561
HF Energy	-187.971803
Nuclear repulsion energy	102.567833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3336	0.05
2	A'	3011	2952	15.87
3	A'	2272	2227	3.03
4	A'	1682	1649	22.29
5	A'	1462	1434	6.19
6	A'	1348	1322	9.82
7	A'	1098	1077	24.47
8	A'	915	897	144.31
9	A'	844	827	46.62
10	A'	557	546	9.58
11	A'	206	202	10.20
12	A"	3495	3426	0.64
13	A"	3054	2994	7.67
14	A"	1380	1353	0.08
15	A"	1188	1164	0.08
16	A"	888	870	0.00
17	A"	397	389	20.34
18	A"	268	262	49.17

Atom	x (Å)	y (Å)	z (Å)
N1	-1.462	0.711	0.000
C2	0.000	0.841	0.000
C3	0.739	-0.445	0.000
N4	1.242	-1.503	0.000
H5	-1.750	0.166	0.816
H6	-1.750	0.166	-0.816
H7	0.305	1.422	0.883
H8	0.305	1.422	-0.883

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4678	2.4861	3.4947	1.0225	1.0225	2.0996	2.0996
C2	1.4678		1.4831	2.6523	2.0455	2.0455	1.1000	1.1000
C3	2.4861	1.4831		1.1712	2.6896	2.6896	2.1103	2.1103
N4	3.4947	2.6523	1.1712		3.5216	3.5216	3.1955	3.1955
H5	1.0225	2.0455	2.6896	3.5216		1.6313	2.4100	2.9475
H6	1.0225	2.0455	2.6896	3.5216	1.6313		2.9475	2.4100
H7	2.0996	1.1000	2.1103	3.1955	2.4100	2.9475		1.7651
H8	2.0996	1.1000	2.1103	3.1955	2.9475	2.4100	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	114.813	N1	C2	H7	108.859
N1	C2	H8	108.859	C2	N1	H5	109.134
C2	N1	H6	109.134	C2	C3	N4	175.550
C3	C2	H7	108.657	C3	C2	H8	108.657
H5	N1	H6	105.811	H7	C2	H8	106.694

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: B97D3/6-31G*

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
1	N	-0.675
2	C	-0.243
3	C	0.331
4	N	-0.459
5	H	0.316
6	H	0.316
7	H	0.207
8	H	0.207

	x	y	z	Total
	-1.520	1.857	0.000	2.399
CHELPG
AIM
ESP

	x	y	z
x	4.914	-1.078	0.000
y	-1.078	5.341	0.000
z	0.000	0.000	3.604

<r²>	83.039
(<r²>)^1/2	9.113

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)