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	hartrees
Energy at 0K	-227.370765
Energy at 298.15K	-227.377475
Nuclear repulsion energy	152.852042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3457	5.19
2	A'	3077	2958	42.34
3	A'	3061	2942	3.88
4	A'	2271	2183	16.45
5	A'	1683	1618	45.67
6	A'	1516	1457	10.02
7	A'	1492	1435	7.98
8	A'	1395	1341	13.33
9	A'	1315	1264	3.83
10	A'	1131	1087	50.86
11	A'	993	955	25.55
12	A'	950	913	4.29
13	A'	518	498	8.01
14	A'	419	403	246.96
15	A'	355	341	172.86
16	A'	165	158	2.88
17	A"	3728	3583	7.08
18	A"	3142	3020	42.31
19	A"	3112	2991	0.24
20	A"	1367	1314	0.30
21	A"	1297	1247	0.45
22	A"	1155	1111	0.13
23	A"	954	918	0.82
24	A"	769	739	5.88
25	A"	387	372	0.26
26	A"	267	257	39.55
27	A"	101	97	1.50

Atom	x (Å)	y (Å)	z (Å)
H1	2.674	-0.249	0.854
H2	2.674	-0.249	-0.854
N3	2.229	-0.561	0.000
H4	0.478	-1.288	0.880
H5	0.478	-1.288	-0.880
C6	0.781	-0.709	0.000
H7	0.287	1.238	0.885
H8	0.287	1.238	-0.885
C9	0.000	0.654	0.000
N10	-2.628	0.290	0.000
C11	-1.461	0.471	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.7082	1.0122	2.4298	2.9851	2.1269	2.8119	3.3060	2.9483	5.3973	4.2826
H2	1.7082		1.0122	2.9851	2.4298	2.1269	3.3060	2.8119	2.9483	5.3973	4.2826
N3	1.0122	1.0122		2.0908	2.0908	1.4556	2.7908	2.7908	2.5384	4.9313	3.8312
H4	2.4298	2.9851	2.0908		1.7603	1.0964	2.5336	3.0877	2.1854	3.5935	2.7618
H5	2.9851	2.4298	2.0908	1.7603		1.0964	3.0877	2.5336	2.1854	3.5935	2.7618
C6	2.1269	2.1269	1.4556	1.0964	1.0964		2.1950	2.1950	1.5711	3.5527	2.5334
H7	2.8119	3.3060	2.7908	2.5336	3.0877	2.1950		1.7694	1.0982	3.1910	2.1039
H8	3.3060	2.8119	2.7908	3.0877	2.5336	2.1950	1.7694		1.0982	3.1910	2.1039
C9	2.9483	2.9483	2.5384	2.1854	2.1854	1.5711	1.0982	1.0982		2.6536	1.4723
N10	5.3973	5.3973	4.9313	3.5935	3.5935	3.5527	3.1910	3.1910	2.6536		1.1816
C11	4.2826	4.2826	3.8312	2.7618	2.7618	2.5334	2.1039	2.1039	1.4723	1.1816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	115.091	H1	N3	C6	117.935
H2	N3	C6	117.935	N3	C6	H4	109.212
N3	C6	H5	109.212	N3	C6	C9	113.950
H4	C6	H5	106.781	H4	C6	C9	108.720
H5	C6	C9	108.720	C6	C9	H7	109.356
C6	C9	H8	109.356	C6	C9	C11	112.658
H7	C9	H8	107.333	H7	C9	C11	108.998
H8	C9	C11	108.998	C9	C11	N10	178.331

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

using model chemistry: B3LYP/SDD

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	0.277
2	H	0.277
3	N	-0.583
4	H	0.214
5	H	0.214
6	C	-0.313
7	H	0.224
8	H	0.224
9	C	-0.356
10	N	-0.017
11	C	-0.161

	x	y	z	Total
	4.252	1.235	0.000	4.428
CHELPG
AIM
ESP

	x	y	z
x	8.714	-0.031	0.000
y	-0.031	4.736	0.000
z	0.000	0.000	4.793

<r²>	156.311
(<r²>)^1/2	12.502

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

using model chemistry: B3LYP/SDD

States and conformations

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