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	hartrees
Energy at 0K	-225.243962
Energy at 298.15K	-225.251115
HF Energy	-224.716601
Nuclear repulsion energy	152.507860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3286	0.99
2	A'	3055	2961	23.59
3	A'	3036	2943	3.87
4	A'	2287	2217	0.13
5	A'	1747	1693	18.99
6	A'	1562	1513	4.65
7	A'	1547	1500	3.64
8	A'	1416	1372	4.32
9	A'	1346	1305	0.11
10	A'	1092	1058	9.79
11	A'	972	942	20.10
12	A'	928	899	2.08
13	A'	753	730	282.53
14	A'	540	523	0.88
15	A'	377	366	7.73
16	A'	178	173	5.87
17	A"	3487	3380	0.76
18	A"	3105	3009	21.30
19	A"	3073	2978	0.70
20	A"	1414	1370	0.56
21	A"	1356	1314	0.28
22	A"	1219	1181	0.02
23	A"	996	965	0.66
24	A"	770	747	1.35
25	A"	434	421	0.18
26	A"	327	317	61.30
27	A"	113	110	1.57

Atom	x (Å)	y (Å)	z (Å)
H1	2.589	-0.083	0.839
H2	2.589	-0.083	-0.839
N3	2.256	-0.569	0.000
H4	0.486	-1.295	0.888
H5	0.486	-1.295	-0.888
C6	0.776	-0.718	0.000
H7	0.290	1.227	0.891
H8	0.290	1.227	-0.891
C9	0.000	0.649	0.000
N10	-2.626	0.279	0.000
C11	-1.466	0.458	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6779	1.0252	2.4281	2.9792	2.0969	2.6467	3.1613	2.8184	5.2945	4.1760
H2	1.6779		1.0252	2.9792	2.4281	2.0969	3.1613	2.6467	2.8184	5.2945	4.1760
N3	1.0252	1.0252		2.1092	2.1092	1.4880	2.8078	2.8078	2.5636	4.9550	3.8607
H4	2.4281	2.9792	2.1092		1.7761	1.0978	2.5305	3.0930	2.1922	3.5991	2.7699
H5	2.9792	2.4281	2.1092	1.7761		1.0978	3.0930	2.5305	2.1922	3.5991	2.7699
C6	2.0969	2.0969	1.4880	1.0978	1.0978		2.1944	2.1944	1.5720	3.5448	2.5312
H7	2.6467	3.1613	2.8078	2.5305	3.0930	2.1944		1.7812	1.1009	3.1930	2.1139
H8	3.1613	2.6467	2.8078	3.0930	2.5305	2.1944	1.7812		1.1009	3.1930	2.1139
C9	2.8184	2.8184	2.5636	2.1922	2.1922	1.5720	1.1009	1.1009		2.6518	1.4782
N10	5.2945	5.2945	4.9550	3.5991	3.5991	3.5448	3.1930	3.1930	2.6518		1.1738
C11	4.1760	4.1760	3.8607	2.7699	2.7699	2.5312	2.1139	2.1139	1.4782	1.1738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	109.838	H1	N3	C6	111.782
H2	N3	C6	111.782	N3	C6	H4	108.368
N3	C6	H5	108.368	N3	C6	C9	113.786
H4	C6	H5	107.975	H4	C6	C9	109.094
H5	C6	C9	109.094	C6	C9	H7	109.090
C6	C9	H8	109.090	C6	C9	C11	112.126
H7	C9	H8	107.994	H7	C9	C11	109.225
H8	C9	C11	109.225	C9	C11	N10	178.689

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

using model chemistry: QCISD/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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All results from a given calculation for C3H6N2 (3-Aminopropionitrile)

using model chemistry: QCISD/3-21G

States and conformations

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