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	hartrees
Energy at 0K	-227.501619
Energy at 298.15K	-227.508673
Nuclear repulsion energy	154.822344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3376	1.29
2	A'	3051	2949	25.91
3	A'	3032	2931	2.67
4	A'	2352	2274	13.51
5	A'	1664	1609	24.35
6	A'	1501	1450	3.67
7	A'	1470	1421	3.35
8	A'	1392	1345	13.66
9	A'	1301	1258	1.14
10	A'	1104	1067	13.11
11	A'	994	961	45.58
12	A'	948	916	3.65
13	A'	808	781	202.48
14	A'	525	507	1.61
15	A'	376	364	6.46
16	A'	164	158	6.80
17	A"	3573	3454	1.21
18	A"	3093	2990	20.65
19	A"	3063	2961	0.11
20	A"	1389	1342	0.04
21	A"	1306	1262	0.36
22	A"	1162	1123	0.00
23	A"	971	939	0.29
24	A"	763	737	1.89
25	A"	387	374	0.15
26	A"	302	292	38.35
27	A"	105	101	2.40

Atom	x (Å)	y (Å)	z (Å)
H1	2.553	-0.082	0.817
H2	2.553	-0.082	-0.817
N3	2.218	-0.578	0.000
H4	0.471	-1.280	0.874
H5	0.471	-1.280	-0.874
C6	0.772	-0.702	0.000
H7	0.277	1.230	0.879
H8	0.277	1.230	-0.879
C9	0.000	0.642	0.000
N10	-2.583	0.274	0.000
C11	-1.447	0.458	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6347	1.0127	2.4027	2.9379	2.0556	2.6283	3.1274	2.7770	5.2126	4.1182
H2	1.6347		1.0127	2.9379	2.4027	2.0556	3.1274	2.6283	2.7770	5.2126	4.1182
N3	1.0127	1.0127		2.0763	2.0763	1.4522	2.7946	2.7946	2.5317	4.8761	3.8088
H4	2.4027	2.9379	2.0763		1.7483	1.0904	2.5173	3.0674	2.1636	3.5361	2.7318
H5	2.9379	2.4027	2.0763	1.7483		1.0904	3.0674	2.5173	2.1636	3.5361	2.7318
C6	2.0556	2.0556	1.4522	1.0904	1.0904		2.1789	2.1789	1.5497	3.4933	2.5032
H7	2.6283	3.1274	2.7946	2.5173	3.0674	2.1789		1.7572	1.0925	3.1401	2.0827
H8	3.1274	2.6283	2.7946	3.0674	2.5173	2.1789	1.7572		1.0925	3.1401	2.0827
C9	2.7770	2.7770	2.5317	2.1636	2.1636	1.5497	1.0925	1.0925		2.6087	1.4585
N10	5.2126	5.2126	4.8761	3.5361	3.5361	3.4933	3.1401	3.1401	2.6087		1.1506
C11	4.1182	4.1182	3.8088	2.7318	2.7318	2.5032	2.0827	2.0827	1.4585	1.1506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.635	H1	N3	C6	111.782
H2	N3	C6	111.782	N3	C6	H4	108.661
N3	C6	H5	108.661	N3	C6	C9	114.964
H4	C6	H5	106.583	H4	C6	C9	108.825
H5	C6	C9	108.825	C6	C9	H7	109.896
C6	C9	H8	109.896	C6	C9	C11	112.601
H7	C9	H8	107.065	H7	C9	C11	108.608
H8	C9	C11	108.608	C9	C11	N10	178.069

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

using model chemistry: B3LYP/cc-pVTZ

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	0.132	0.332
2	H	0.132	0.332
3	N	-0.311	-0.890
4	H	0.114	0.009
5	H	0.114	0.009
6	C	-0.086	0.390
7	H	0.118	0.109
8	H	0.118	0.109
9	C	-0.157	-0.270
10	N	-0.053	-0.465
11	C	-0.120	0.335

	x	y	z	Total
	3.827	1.379	0.000	4.067
CHELPG
AIM
ESP	3.872	1.368	0.000	4.107

	x	y	z
x	9.420	-0.079	0.000
y	-0.079	5.988	0.000
z	0.000	0.000	5.680

<r²>	152.521
(<r²>)^1/2	12.350

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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