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	hartrees
Energy at 0K	-226.066034
Energy at 298.15K	-226.073367
Nuclear repulsion energy	155.987349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3398	3.34
2	A'	3194	2902	35.00
3	A'	3186	2895	0.05
4	A'	2582	2346	20.41
5	A'	1794	1630	32.18
6	A'	1625	1476	3.26
7	A'	1595	1449	4.31
8	A'	1528	1388	13.97
9	A'	1417	1287	4.72
10	A'	1182	1074	24.01
11	A'	1094	994	38.42
12	A'	992	901	13.45
13	A'	861	782	185.29
14	A'	576	523	0.51
15	A'	409	371	8.40
16	A'	184	167	9.47
17	A"	3823	3474	6.08
18	A"	3243	2946	29.28
19	A"	3216	2923	1.48
20	A"	1497	1360	0.01
21	A"	1414	1285	0.06
22	A"	1255	1140	0.00
23	A"	1044	949	0.49
24	A"	817	742	1.24
25	A"	435	395	1.05
26	A"	304	277	42.88
27	A"	117	106	3.01

Atom	x (Å)	y (Å)	z (Å)
H1	2.546	-0.066	0.810
H2	2.546	-0.066	-0.810
N3	2.209	-0.541	0.000
H4	0.485	-1.268	0.869
H5	0.485	-1.268	-0.869
C6	0.774	-0.690	0.000
H7	0.255	1.226	0.874
H8	0.255	1.226	-0.874
C9	0.000	0.639	0.000
N10	-2.566	0.248	0.000
C11	-1.454	0.429	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6204	0.9977	2.3863	2.9171	2.0459	2.6318	3.1239	2.7636	5.1853	4.1111
H2	1.6204		0.9977	2.9171	2.3863	2.0459	3.1239	2.6318	2.7636	5.1853	4.1111
N3	0.9977	0.9977		2.0627	2.0627	1.4427	2.7763	2.7763	2.5048	4.8398	3.7893
H4	2.3863	2.9171	2.0627		1.7375	1.0823	2.5043	3.0511	2.1509	3.5156	2.7190
H5	2.9171	2.3863	2.0627	1.7375		1.0823	3.0511	2.5043	2.1509	3.5156	2.7190
C6	2.0459	2.0459	1.4427	1.0823	1.0823		2.1697	2.1697	1.5388	3.4694	2.4935
H7	2.6318	3.1239	2.7763	2.5043	3.0511	2.1697		1.7480	1.0831	3.1105	2.0778
H8	3.1239	2.6318	2.7763	3.0511	2.5043	2.1697	1.7480		1.0831	3.1105	2.0778
C9	2.7636	2.7636	2.5048	2.1509	2.1509	1.5388	1.0831	1.0831		2.5955	1.4688
N10	5.1853	5.1853	4.8398	3.5156	3.5156	3.4694	3.1105	3.1105	2.5955		1.1268
C11	4.1111	4.1111	3.7893	2.7190	2.7190	2.4935	2.0778	2.0778	1.4688	1.1268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.598	H1	N3	C6	112.656
H2	N3	C6	112.656	N3	C6	H4	108.719
N3	C6	H5	108.719	N3	C6	C9	114.269
H4	C6	H5	106.776	H4	C6	C9	109.047
H5	C6	C9	109.047	C6	C9	H7	110.485
C6	C9	H8	110.485	C6	C9	C11	111.984
H7	C9	H8	107.605	H7	C9	C11	108.066
H8	C9	C11	108.066	C9	C11	N10	178.968

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)

using model chemistry: HF/6-311+G(3df,2p)

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	H	0.183
2	H	0.183
3	N	-0.919
4	H	0.141
5	H	0.141
6	C	0.059
7	H	0.158
8	H	0.158
9	C	0.044
10	N	-1.131
11	C	0.983

	x	y	z	Total
	3.926	1.540	0.000	4.218
CHELPG
AIM
ESP

	x	y	z
x	8.976	-0.074	0.000
y	-0.074	6.067	0.000
z	0.000	0.000	5.720

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H6N2 (3-Aminopropionitrile)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)