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	hartrees
Energy at 0K	-225.213298
Energy at 298.15K	-225.220479
HF Energy	-224.714595
Nuclear repulsion energy	152.531823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3447	3290	0.26
2	A'	3113	2971	21.91
3	A'	3089	2949	3.62
4	A'	2141	2043	2.11
5	A'	1760	1680	20.29
6	A'	1584	1512	4.53
7	A'	1568	1497	3.78
8	A'	1429	1364	4.94
9	A'	1359	1297	0.15
10	A'	1101	1051	8.68
11	A'	982	937	21.69
12	A'	934	891	0.86
13	A'	741	707	300.34
14	A'	540	515	1.25
15	A'	381	363	7.35
16	A'	178	170	5.27
17	A"	3553	3391	0.00
18	A"	3168	3024	19.37
19	A"	3132	2990	0.95
20	A"	1428	1363	0.40
21	A"	1371	1309	0.29
22	A"	1230	1174	0.00
23	A"	1006	960	0.56
24	A"	780	745	1.66
25	A"	432	412	0.30
26	A"	336	321	61.01
27	A"	117	112	1.40

Atom	x (Å)	y (Å)	z (Å)
H1	2.592	-0.086	0.839
H2	2.592	-0.086	-0.839
N3	2.253	-0.562	0.000
H4	0.491	-1.289	0.885
H5	0.491	-1.289	-0.885
C6	0.779	-0.714	0.000
H7	0.291	1.223	0.888
H8	0.291	1.223	-0.888
C9	0.000	0.648	0.000
N10	-2.634	0.271	0.000
C11	-1.460	0.456	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6773	1.0219	2.4218	2.9722	2.0947	2.6480	3.1606	2.8218	5.3048	4.1733
H2	1.6773		1.0219	2.9722	2.4218	2.0947	3.1606	2.6480	2.8218	5.3048	4.1733
N3	1.0219	1.0219		2.1020	2.1020	1.4827	2.7970	2.7970	2.5574	4.9573	3.8501
H4	2.4218	2.9722	2.1020		1.7700	1.0938	2.5207	3.0815	2.1856	3.6028	2.7634
H5	2.9722	2.4218	2.1020	1.7700		1.0938	3.0815	2.5207	2.1856	3.6028	2.7634
C6	2.0947	2.0947	1.4827	1.0938	1.0938		2.1864	2.1864	1.5691	3.5515	2.5260
H7	2.6480	3.1606	2.7970	2.5207	3.0815	2.1864		1.7751	1.0973	3.2016	2.1078
H8	3.1606	2.6480	2.7970	3.0815	2.5207	2.1864	1.7751		1.0973	3.2016	2.1078
C9	2.8218	2.8218	2.5574	2.1856	2.1856	1.5691	1.0973	1.0973		2.6604	1.4722
N10	5.3048	5.3048	4.9573	3.6028	3.6028	3.5515	3.2016	3.2016	2.6604		1.1884
C11	4.1733	4.1733	3.8501	2.7634	2.7634	2.5260	2.1078	2.1078	1.4722	1.1884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	110.314	H1	N3	C6	112.206
H2	N3	C6	112.206	N3	C6	H4	108.401
N3	C6	H5	108.401	N3	C6	C9	113.829
H4	C6	H5	108.020	H4	C6	C9	109.018
H5	C6	C9	109.018	C6	C9	H7	108.884
C6	C9	H8	108.884	C6	C9	C11	112.274
H7	C9	H8	107.977	H7	C9	C11	109.363
H8	C9	C11	109.363	C9	C11	N10	178.496

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

using model chemistry: MP2/3-21G

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	ESP
1	H	0.271	0.402
2	H	0.271	0.402
3	N	-0.666	-1.064
4	H	0.215	0.015
5	H	0.215	0.015
6	C	-0.183	0.397
7	H	0.233	0.121
8	H	0.233	0.121
9	C	-0.467	-0.338
10	N	-0.419	-0.425
11	C	0.297	0.353

	x	y	z	Total
	3.267	1.574	0.000	3.626
CHELPG
AIM
ESP	3.300	1.575	0.000	3.657

	x	y	z
x	7.348	0.194	0.000
y	0.194	4.153	0.000
z	0.000	0.000	4.511

<r²>	156.758
(<r²>)^1/2	12.520

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

using model chemistry: MP2/3-21G

States and conformations

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