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	hartrees
Energy at 0K	-225.907262
Energy at 298.15K	-225.914382
HF Energy	-225.907262
Nuclear repulsion energy	154.265946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3369	1.35
2	A'	3093	2979	23.37
3	A'	3073	2960	1.46
4	A'	2369	2282	9.86
5	A'	1722	1659	28.07
6	A'	1539	1482	7.48
7	A'	1519	1464	7.56
8	A'	1404	1353	7.50
9	A'	1332	1283	4.39
10	A'	1125	1084	19.89
11	A'	983	947	26.20
12	A'	977	942	2.37
13	A'	573	552	85.82
14	A'	562	541	280.41
15	A'	385	371	16.05
16	A'	179	173	4.22
17	A"	3607	3474	2.23
18	A"	3149	3033	15.65
19	A"	3115	3001	0.01
20	A"	1406	1355	0.10
21	A"	1344	1295	0.23
22	A"	1208	1163	0.15
23	A"	979	943	0.14
24	A"	772	743	4.30
25	A"	466	449	0.38
26	A"	325	313	55.47
27	A"	112	108	1.10

Atom	x (Å)	y (Å)	z (Å)
H1	2.597	-0.163	0.845
H2	2.597	-0.163	-0.845
N3	2.210	-0.577	0.000
H4	0.458	-1.285	0.883
H5	0.458	-1.285	-0.883
C6	0.764	-0.714	0.000
H7	0.296	1.225	0.887
H8	0.296	1.225	-0.887
C9	0.000	0.649	0.000
N10	-2.589	0.291	0.000
C11	-1.439	0.472	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6900	1.0174	2.4155	2.9695	2.0922	2.6872	3.1968	2.8490	5.2735	4.1720
H2	1.6900		1.0174	2.9695	2.4155	2.0922	3.1968	2.6872	2.8490	5.2735	4.1720
N3	1.0174	1.0174		2.0856	2.0856	1.4527	2.7744	2.7744	2.5275	4.8768	3.7970
H4	2.4155	2.9695	2.0856		1.7653	1.0948	2.5148	3.0751	2.1748	3.5422	2.7320
H5	2.9695	2.4155	2.0856	1.7653		1.0948	3.0751	2.5148	2.1748	3.5422	2.7320
C6	2.0922	2.0922	1.4527	1.0948	1.0948		2.1826	2.1826	1.5626	3.5001	2.5017
H7	2.6872	3.1968	2.7744	2.5148	3.0751	2.1826		1.7744	1.0980	3.1589	2.0891
H8	3.1968	2.6872	2.7744	3.0751	2.5148	2.1826	1.7744		1.0980	3.1589	2.0891
C9	2.8490	2.8490	2.5275	2.1748	2.1748	1.5626	1.0980	1.0980		2.6134	1.4501
N10	5.2735	5.2735	4.8768	3.5422	3.5422	3.5001	3.1589	3.1589	2.6134		1.1636
C11	4.1720	4.1720	3.7970	2.7320	2.7320	2.5017	2.0891	2.0891	1.4501	1.1636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	112.309	H1	N3	C6	114.627
H2	N3	C6	114.627	N3	C6	H4	109.095
N3	C6	H5	109.095	N3	C6	C9	113.858
H4	C6	H5	107.455	H4	C6	C9	108.573
H5	C6	C9	108.573	C6	C9	H7	108.992
C6	C9	H8	108.992	C6	C9	C11	112.224
H7	C9	H8	107.801	H7	C9	C11	109.365
H8	C9	C11	109.365	C9	C11	N10	178.132

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	H	0.292
2	H	0.292
3	N	-0.699
4	H	0.248
5	H	0.248
6	C	-0.245
7	H	0.267
8	H	0.267
9	C	-0.529
10	N	-0.496
11	C	0.356

	x	y	z	Total
	3.774	1.393	0.000	4.023
CHELPG
AIM
ESP

	x	y	z
x	7.909	0.076	0.000
y	0.076	4.208	0.000
z	0.000	0.000	4.499

<r²>	152.600
(<r²>)^1/2	12.353

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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