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	hartrees
Energy at 0K	-227.331759
Energy at 298.15K	-227.338708
Nuclear repulsion energy	153.215801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3353	0.69
2	A'	2979	2963	26.58
3	A'	2954	2938	6.19
4	A'	2257	2244	11.16
5	A'	1625	1616	16.85
6	A'	1455	1447	2.18
7	A'	1426	1419	1.75
8	A'	1344	1337	16.01
9	A'	1256	1249	3.36
10	A'	1078	1072	5.88
11	A'	942	937	60.69
12	A'	921	916	0.38
13	A'	819	814	180.06
14	A'	506	504	2.68
15	A'	364	362	5.34
16	A'	158	157	6.09
17	A"	3448	3429	0.05
18	A"	3024	3007	22.78
19	A"	2987	2970	1.73
20	A"	1356	1348	0.10
21	A"	1266	1259	0.39
22	A"	1126	1120	0.00
23	A"	947	942	0.51
24	A"	741	737	1.77
25	A"	387	384	0.14
26	A"	307	306	38.64
27	A"	101	100	1.87

Atom	x (Å)	y (Å)	z (Å)
H1	2.556	-0.070	0.819
H2	2.556	-0.070	-0.819
N3	2.241	-0.599	0.000
H4	0.472	-1.294	0.884
H5	0.472	-1.294	-0.884
C6	0.778	-0.714	0.000
H7	0.289	1.242	0.886
H8	0.289	1.242	-0.886
C9	0.000	0.650	0.000
N10	-2.608	0.284	0.000
C11	-1.455	0.472	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6384	1.0248	2.4181	2.9572	2.0607	2.6204	3.1257	2.7796	5.2415	4.1302
H2	1.6384		1.0248	2.9572	2.4181	2.0607	3.1257	2.6204	2.7796	5.2415	4.1302
N3	1.0248	1.0248		2.0962	2.0962	1.4668	2.8252	2.8252	2.5656	4.9290	3.8479
H4	2.4181	2.9572	2.0962		1.7686	1.1014	2.5423	3.0979	2.1875	3.5721	2.7591
H5	2.9572	2.4181	2.0962	1.7686		1.1014	3.0979	2.5423	2.1875	3.5721	2.7591
C6	2.0607	2.0607	1.4668	1.1014	1.1014		2.2016	2.2016	1.5704	3.5307	2.5286
H7	2.6204	3.1257	2.8252	2.5423	3.0979	2.2016		1.7722	1.1038	3.1779	2.1026
H8	3.1257	2.6204	2.8252	3.0979	2.5423	2.2016	1.7722		1.1038	3.1779	2.1026
C9	2.7796	2.7796	2.5656	2.1875	2.1875	1.5704	1.1038	1.1038		2.6341	1.4661
N10	5.2415	5.2415	4.9290	3.5721	3.5721	3.5307	3.1779	3.1779	2.6341		1.1685
C11	4.1302	4.1302	3.8479	2.7591	2.7591	2.5286	2.1026	2.1026	1.4661	1.1685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.142	H1	N3	C6	110.329
H2	N3	C6	110.329	N3	C6	H4	108.583
N3	C6	H5	108.583	N3	C6	C9	115.239
H4	C6	H5	106.820	H4	C6	C9	108.649
H5	C6	C9	108.649	C6	C9	H7	109.595
C6	C9	H8	109.595	C6	C9	C11	112.713
H7	C9	H8	106.785	H7	C9	C11	108.988
H8	C9	C11	108.988	C9	C11	N10	177.755

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.213
2	H	0.213
3	N	-0.442
4	H	0.117
5	H	0.117
6	C	-0.123
7	H	0.128
8	H	0.128
9	C	-0.311
10	N	-0.320
11	C	0.280

	x	y	z	Total
	3.698	1.357	0.000	3.940
CHELPG
AIM
ESP

	x	y	z
x	9.325	-0.056	0.000
y	-0.056	5.431	0.000
z	0.000	0.000	5.359

<r²>	154.685
(<r²>)^1/2	12.437

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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