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	hartrees
Energy at 0K	-224.722379
Energy at 298.15K	-224.729703
Nuclear repulsion energy	155.068628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3341	2.26
2	A'	3240	2924	29.58
3	A'	3222	2908	2.39
4	A'	2585	2334	8.06
5	A'	1838	1659	29.22
6	A'	1658	1497	4.43
7	A'	1636	1477	7.06
8	A'	1520	1372	7.73
9	A'	1449	1308	1.10
10	A'	1151	1039	19.46
11	A'	1041	940	29.64
12	A'	1000	903	6.07
13	A'	615	556	203.27
14	A'	598	539	184.38
15	A'	412	372	13.65
16	A'	198	179	5.77
17	A"	3810	3439	5.85
18	A"	3290	2969	23.88
19	A"	3258	2941	0.00
20	A"	1503	1357	0.03
21	A"	1442	1302	0.00
22	A"	1298	1172	0.19
23	A"	1045	943	0.02
24	A"	826	746	2.79
25	A"	495	447	0.02
26	A"	322	291	53.34
27	A"	120	108	2.16

Atom	x (Å)	y (Å)	z (Å)
H1	2.607	-0.188	0.837
H2	2.607	-0.188	-0.837
N3	2.207	-0.566	0.000
H4	0.465	-1.282	0.873
H5	0.465	-1.282	-0.873
C6	0.758	-0.715	0.000
H7	0.284	1.216	0.877
H8	0.284	1.216	-0.877
C9	0.000	0.646	0.000
N10	-2.575	0.301	0.000
C11	-1.447	0.463	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6736	1.0016	2.4051	2.9507	2.0971	2.7136	3.2093	2.8616	5.2716	4.1898
H2	1.6736		1.0016	2.9507	2.4051	2.0971	3.2093	2.7136	2.8616	5.2716	4.1898
N3	1.0016	1.0016		2.0756	2.0756	1.4570	2.7639	2.7639	2.5174	4.8599	3.7958
H4	2.4051	2.9507	2.0756		1.7461	1.0812	2.5047	3.0556	2.1669	3.5377	2.7323
H5	2.9507	2.4051	2.0756	1.7461		1.0812	3.0556	2.5047	2.1669	3.5377	2.7323
C6	2.0971	2.0971	1.4570	1.0812	1.0812		2.1731	2.1731	1.5575	3.4842	2.4996
H7	2.7136	3.2093	2.7639	2.5047	3.0556	2.1731		1.7542	1.0842	3.1276	2.0817
H8	3.2093	2.7136	2.7639	3.0556	2.5047	2.1731	1.7542		1.0842	3.1276	2.0817
C9	2.8616	2.8616	2.5174	2.1669	2.1669	1.5575	1.0842	1.0842		2.5979	1.4583
N10	5.2716	5.2716	4.8599	3.5377	3.5377	3.4842	3.1276	3.1276	2.5979		1.1397
C11	4.1898	4.1898	3.7958	2.7323	2.7323	2.4996	2.0817	2.0817	1.4583	1.1397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	113.335	H1	N3	C6	115.838
H2	N3	C6	115.838	N3	C6	H4	108.815
N3	C6	H5	108.815	N3	C6	C9	113.214
H4	C6	H5	107.698	H4	C6	C9	109.077
H5	C6	C9	109.077	C6	C9	H7	109.388
C6	C9	H8	109.388	C6	C9	C11	111.913
H7	C9	H8	107.998	H7	C9	C11	109.035
H8	C9	C11	109.035	C9	C11	N10	179.040

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

using model chemistry: HF/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	CHELPG
1	H	0.308	0.432
2	H	0.308	0.432
3	N	-0.801	-1.187
4	H	0.240	-0.023
5	H	0.240	-0.023
6	C	-0.158	0.552
7	H	0.265	0.116
8	H	0.265	0.116
9	C	-0.488	-0.307
10	N	-0.511	-0.490
11	C	0.333	0.384

	x	y	z	Total
	3.804	1.381	0.000	4.047
CHELPG	3.833	1.375	0.000	4.072
AIM
ESP

	x	y	z
x	7.180	0.174	0.000
y	0.174	3.991	0.000
z	0.000	0.000	4.363

<r²>	152.453
(<r²>)^1/2	12.347

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

using model chemistry: HF/3-21G*

States and conformations

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