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	hartrees
Energy at 0K	-227.158673
Energy at 298.15K
HF Energy	-226.922864
Nuclear repulsion energy	154.216344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3324	0.06
2	A'	3108	2950	25.16
3	A'	3083	2926	5.11
4	A'	2303	2186	3.19
5	A'	1719	1632	25.76
6	A'	1543	1465	3.31
7	A'	1518	1441	2.81
8	A'	1426	1353	13.94
9	A'	1330	1263	3.03
10	A'	1136	1078	7.45
11	A'	1031	979	58.52
12	A'	962	914	8.85
13	A'	866	822	205.34
14	A'	520	494	1.81
15	A'	379	360	7.44
16	A'	163	155	7.17
17	A"	3594	3411	0.09
18	A"	3159	2999	23.09
19	A"	3125	2966	1.32
20	A"	1420	1348	0.24
21	A"	1337	1269	0.35
22	A"	1186	1126	0.02
23	A"	992	942	0.87
24	A"	775	735	1.64
25	A"	385	366	0.03
26	A"	323	307	54.42
27	A"	109	103	1.90

Atom	x (Å)	y (Å)	z (Å)
H1	2.542	-0.033	0.817
H2	2.542	-0.033	-0.817
N3	2.231	-0.552	0.000
H4	0.492	-1.276	0.878
H5	0.492	-1.276	-0.878
C6	0.783	-0.693	0.000
H7	0.272	1.235	0.881
H8	0.272	1.235	-0.881
C9	0.000	0.643	0.000
N10	-2.602	0.239	0.000
C11	-1.451	0.440	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6344	1.0171	2.3985	2.9363	2.0491	2.6000	3.1048	2.7542	5.2154	4.1033
H2	1.6344		1.0171	2.9363	2.3985	2.0491	3.1048	2.6000	2.7542	5.2154	4.1033
N3	1.0171	1.0171		2.0783	2.0783	1.4552	2.7937	2.7937	2.5311	4.8973	3.8138
H4	2.3985	2.9363	2.0783		1.7554	1.0931	2.5204	3.0734	2.1674	3.5549	2.7373
H5	2.9363	2.3985	2.0783	1.7554		1.0931	3.0734	2.5204	2.1674	3.5549	2.7373
C6	2.0491	2.0491	1.4552	1.0931	1.0931		2.1800	2.1800	1.5488	3.5105	2.5051
H7	2.6000	3.1048	2.7937	2.5204	3.0734	2.1800		1.7622	1.0954	3.1671	2.0926
H8	3.1048	2.6000	2.7937	3.0734	2.5204	2.1800	1.7622		1.0954	3.1671	2.0926
C9	2.7542	2.7542	2.5311	2.1674	2.1674	1.5488	1.0954	1.0954		2.6333	1.4656
N10	5.2154	5.2154	4.8973	3.5549	3.5549	3.5105	3.1671	3.1671	2.6333		1.1681
C11	4.1033	4.1033	3.8138	2.7373	2.7373	2.5051	2.0926	2.0926	1.4656	1.1681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	106.924	H1	N3	C6	110.713
H2	N3	C6	110.713	N3	C6	H4	108.447
N3	C6	H5	108.447	N3	C6	C9	114.793
H4	C6	H5	106.819	H4	C6	C9	109.021
H5	C6	C9	109.021	C6	C9	H7	109.878
C6	C9	H8	109.878	C6	C9	C11	112.381
H7	C9	H8	107.092	H7	C9	C11	108.729
H8	C9	C11	108.729	C9	C11	N10	178.031

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

using model chemistry: B2PLYP/6-31G*

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	0.316
2	H	0.316
3	N	-0.752
4	H	0.182
5	H	0.182
6	C	-0.140
7	H	0.199
8	H	0.199
9	C	-0.366
10	N	-0.471
11	C	0.334

	x	y	z
x	8.291	0.174	0.000
y	0.174	4.797	0.000
z	0.000	0.000	4.895

<r²>	153.190
(<r²>)^1/2	12.377

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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