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	hartrees
Energy at 0K	-227.499782
Energy at 298.15K	-227.506798
Nuclear repulsion energy	154.814261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3393	2.48
2	A'	3047	2946	22.86
3	A'	3029	2929	2.23
4	A'	2349	2272	16.21
5	A'	1661	1606	27.36
6	A'	1501	1452	3.83
7	A'	1471	1422	3.95
8	A'	1390	1344	14.69
9	A'	1300	1257	0.81
10	A'	1102	1066	20.28
11	A'	990	958	37.40
12	A'	948	917	2.92
13	A'	779	753	195.17
14	A'	525	508	1.57
15	A'	376	364	7.16
16	A'	164	159	7.34
17	A"	3589	3471	3.84
18	A"	3090	2989	17.93
19	A"	3060	2959	0.04
20	A"	1385	1340	0.01
21	A"	1303	1260	0.22
22	A"	1157	1119	0.00
23	A"	967	935	0.30
24	A"	761	736	1.81
25	A"	387	375	0.42
26	A"	289	280	38.49
27	A"	103	99	2.68

Atom	x (Å)	y (Å)	z (Å)
H1	2.563	-0.097	0.820
H2	2.563	-0.097	-0.820
N3	2.216	-0.580	0.000
H4	0.469	-1.280	0.874
H5	0.469	-1.280	-0.874
C6	0.770	-0.702	0.000
H7	0.277	1.232	0.879
H8	0.277	1.232	-0.879
C9	0.000	0.644	0.000
N10	-2.582	0.277	0.000
C11	-1.446	0.459	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6393	1.0123	2.4052	2.9414	2.0617	2.6447	3.1424	2.7909	5.2231	4.1298
H2	1.6393		1.0123	2.9414	2.4052	2.0617	3.1424	2.6447	2.7909	5.2231	4.1298
N3	1.0123	1.0123		2.0752	2.0752	1.4509	2.7951	2.7951	2.5315	4.8740	3.8070
H4	2.4052	2.9414	2.0752		1.7488	1.0905	2.5188	3.0687	2.1649	3.5354	2.7311
H5	2.9414	2.4052	2.0752	1.7488		1.0905	3.0687	2.5188	2.1649	3.5354	2.7311
C6	2.0617	2.0617	1.4509	1.0905	1.0905		2.1804	2.1804	1.5511	3.4925	2.5026
H7	2.6447	3.1424	2.7951	2.5188	3.0687	2.1804		1.7572	1.0925	3.1394	2.0828
H8	3.1424	2.6447	2.7951	3.0687	2.5188	2.1804	1.7572		1.0925	3.1394	2.0828
C9	2.7909	2.7909	2.5315	2.1649	2.1649	1.5511	1.0925	1.0925		2.6080	1.4582
N10	5.2231	5.2231	4.8740	3.5354	3.5354	3.4925	3.1394	3.1394	2.6080		1.1501
C11	4.1298	4.1298	3.8070	2.7311	2.7311	2.5026	2.0828	2.0828	1.4582	1.1501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.132	H1	N3	C6	112.425
H2	N3	C6	112.425	N3	C6	H4	108.657
N3	C6	H5	108.657	N3	C6	C9	114.937
H4	C6	H5	106.614	H4	C6	C9	108.829
H5	C6	C9	108.829	C6	C9	H7	109.924
C6	C9	H8	109.924	C6	C9	C11	112.496
H7	C9	H8	107.066	H7	C9	C11	108.634
H8	C9	C11	108.634	C9	C11	N10	178.172

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.205
2	H	0.205
3	N	-0.775
4	H	0.160
5	H	0.160
6	C	-0.044
7	H	0.176
8	H	0.176
9	C	0.044
10	N	-0.948
11	C	0.641

	x	y	z	Total
	3.851	1.410	0.000	4.101
CHELPG
AIM
ESP

	x	y	z
x	10.185	-0.218	0.000
y	-0.218	6.697	0.000
z	0.000	0.000	6.136

<r²>	152.878
(<r²>)^1/2	12.364

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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