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	hartrees
Energy at 0K	-224.521249
Energy at 298.15K	-224.528004
Nuclear repulsion energy	150.707154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3107	12.18
2	A'	3343	2983	1.32
3	A'	3315	2958	0.05
4	A'	2386	2130	6.26
5	A'	1856	1656	5.38
6	A'	1646	1468	3.14
7	A'	1626	1451	1.95
8	A'	1485	1326	7.49
9	A'	1391	1241	7.33
10	A'	1213	1082	15.15
11	A'	1059	945	23.29
12	A'	975	870	12.71
13	A'	928	828	86.16
14	A'	519	464	2.04
15	A'	368	328	6.31
16	A'	167	149	5.45
17	A"	3668	3273	12.19
18	A"	3454	3082	0.02
19	A"	3417	3049	0.24
20	A"	1502	1340	1.33
21	A"	1396	1246	0.17
22	A"	1247	1113	0.11
23	A"	1031	920	2.55
24	A"	808	721	3.63
25	A"	374	334	0.02
26	A"	319	285	52.89
27	A"	90	81	1.23

Atom	x (Å)	y (Å)	z (Å)
H1	2.527	0.060	0.828
H2	2.527	0.060	-0.828
N3	2.303	-0.566	0.000
H4	0.510	-1.291	0.896
H5	0.510	-1.291	-0.896
C6	0.800	-0.711	0.000
H7	0.271	1.250	0.895
H8	0.271	1.250	-0.895
C9	0.000	0.657	0.000
N10	-2.662	0.233	0.000
C11	-1.483	0.436	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6559	1.0614	2.4286	2.9773	2.0648	2.5525	3.0789	2.7256	5.2577	4.1122
H2	1.6559		1.0614	2.9773	2.4286	2.0648	3.0789	2.5525	2.7256	5.2577	4.1122
N3	1.0614	1.0614		2.1312	2.1312	1.5101	2.8685	2.8685	2.6070	5.0285	3.9159
H4	2.4286	2.9773	2.1312		1.7913	1.1060	2.5532	3.1186	2.2041	3.6317	2.7853
H5	2.9773	2.4286	2.1312	1.7913		1.1060	3.1186	2.5532	2.2041	3.6317	2.7853
C6	2.0648	2.0648	1.5101	1.1060	1.1060		2.2197	2.2197	1.5841	3.5879	2.5543
H7	2.5525	3.0789	2.8685	2.5532	3.1186	2.2197		1.7902	1.1077	3.2305	2.1310
H8	3.0789	2.5525	2.8685	3.1186	2.5532	2.2197	1.7902		1.1077	3.2305	2.1310
C9	2.7256	2.7256	2.6070	2.2041	2.2041	1.5841	1.1077	1.1077		2.6954	1.4996
N10	5.2577	5.2577	5.0285	3.6317	3.6317	3.5879	3.2305	3.2305	2.6954		1.1960
C11	4.1122	4.1122	3.9159	2.7853	2.7853	2.5543	2.1310	2.1310	1.4996	1.1960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	102.532	H1	N3	C6	105.496
H2	N3	C6	105.496	N3	C6	H4	108.113
N3	C6	H5	108.113	N3	C6	C9	114.800
H4	C6	H5	108.161	H4	C6	C9	108.736
H5	C6	C9	108.736	C6	C9	H7	109.841
C6	C9	H8	109.841	C6	C9	C11	111.832
H7	C9	H8	107.819	H7	C9	C11	108.705
H8	C9	C11	108.705	C9	C11	N10	178.743

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

using model chemistry: B3LYP/STO-3G

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	0.154
2	H	0.154
3	N	-0.357
4	H	0.091
5	H	0.091
6	C	-0.061
7	H	0.101
8	H	0.101
9	C	-0.146
10	N	-0.187
11	C	0.061

	x	y	z	Total
	2.489	1.750	0.000	3.043
CHELPG
AIM
ESP

	x	y	z
x	5.416	0.259	0.000
y	0.259	2.472	0.000
z	0.000	0.000	2.752

<r²>	157.457
(<r²>)^1/2	12.548

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

using model chemistry: B3LYP/STO-3G

States and conformations

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