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	hartrees
Energy at 0K	-226.010031
Energy at 298.15K	-226.017376
Nuclear repulsion energy	155.768608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3737	3384	1.46
2	A'	3203	2901	39.13
3	A'	3195	2893	0.54
4	A'	2601	2355	15.66
5	A'	1799	1629	29.04
6	A'	1621	1468	2.23
7	A'	1593	1442	3.34
8	A'	1527	1383	13.74
9	A'	1414	1281	6.33
10	A'	1188	1075	15.28
11	A'	1097	993	53.69
12	A'	996	902	16.30
13	A'	896	811	182.65
14	A'	577	522	0.65
15	A'	409	370	7.76
16	A'	182	165	9.26
17	A"	3823	3462	3.29
18	A"	3255	2948	32.11
19	A"	3230	2925	0.77
20	A"	1500	1358	0.01
21	A"	1414	1280	0.10
22	A"	1255	1137	0.02
23	A"	1047	948	0.76
24	A"	815	738	1.35
25	A"	439	398	1.00
26	A"	315	285	46.52
27	A"	116	105	2.47

Atom	x (Å)	y (Å)	z (Å)
H1	2.536	-0.051	0.808
H2	2.536	-0.051	-0.808
N3	2.214	-0.542	0.000
H4	0.487	-1.270	0.870
H5	0.487	-1.270	-0.870
C6	0.777	-0.692	0.000
H7	0.257	1.227	0.875
H8	0.257	1.227	-0.875
C9	0.000	0.639	0.000
N10	-2.570	0.247	0.000
C11	-1.455	0.429	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6166	0.9992	2.3851	2.9159	2.0390	2.6134	3.1078	2.7495	5.1785	4.1002
H2	1.6166		0.9992	2.9159	2.3851	2.0390	3.1078	2.6134	2.7495	5.1785	4.1002
N3	0.9992	0.9992		2.0662	2.0662	1.4444	2.7790	2.7790	2.5090	4.8488	3.7952
H4	2.3851	2.9159	2.0662		1.7405	1.0844	2.5079	3.0554	2.1538	3.5226	2.7236
H5	2.9159	2.3851	2.0662	1.7405		1.0844	3.0554	2.5079	2.1538	3.5226	2.7236
C6	2.0390	2.0390	1.4444	1.0844	1.0844		2.1721	2.1721	1.5410	3.4768	2.4980
H7	2.6134	3.1078	2.7790	2.5079	3.0554	2.1721		1.7498	1.0853	3.1179	2.0818
H8	3.1078	2.6134	2.7790	3.0554	2.5079	2.1721	1.7498		1.0853	3.1179	2.0818
C9	2.7495	2.7495	2.5090	2.1538	2.1538	1.5410	1.0853	1.0853		2.6000	1.4700
N10	5.1785	5.1785	4.8488	3.5226	3.5226	3.4768	3.1179	3.1179	2.6000		1.1301
C11	4.1002	4.1002	3.7952	2.7236	2.7236	2.4980	2.0818	2.0818	1.4700	1.1301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.990	H1	N3	C6	111.819
H2	N3	C6	111.819	N3	C6	H4	108.747
N3	C6	H5	108.747	N3	C6	C9	114.333
H4	C6	H5	106.733	H4	C6	C9	109.005
H5	C6	C9	109.005	C6	C9	H7	110.398
C6	C9	H8	110.398	C6	C9	C11	112.096
H7	C9	H8	107.446	H7	C9	C11	108.174
H8	C9	C11	108.174	C9	C11	N10	178.927

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

using model chemistry: HF/6-31G(2df,p)

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	0.267
2	H	0.267
3	N	-0.635
4	H	0.156
5	H	0.156
6	C	-0.115
7	H	0.174
8	H	0.174
9	C	-0.361
10	N	-0.216
11	C	0.132

	x	y	z	Total
	3.815	1.557	0.000	4.121
CHELPG
AIM
ESP

	x	y	z
x	7.927	0.127	0.000
y	0.127	4.996	0.000
z	0.000	0.000	5.020

<r²>	151.062
(<r²>)^1/2	12.291

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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