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	hartrees
Energy at 0K	-226.076348
Energy at 298.15K	-226.083673
HF Energy	-226.076348
Nuclear repulsion energy	156.011966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3386	2.82
2	A'	3199	2900	37.71
3	A'	3191	2892	0.09
4	A'	2586	2344	18.70
5	A'	1796	1628	30.56
6	A'	1625	1472	3.15
7	A'	1595	1446	4.05
8	A'	1529	1386	14.30
9	A'	1418	1285	4.76
10	A'	1183	1072	21.93
11	A'	1094	992	42.08
12	A'	992	899	13.95
13	A'	866	785	191.92
14	A'	576	522	0.47
15	A'	409	371	8.28
16	A'	183	166	9.19
17	A"	3819	3462	4.58
18	A"	3247	2943	31.30
19	A"	3221	2920	1.56
20	A"	1499	1359	0.00
21	A"	1415	1283	0.06
22	A"	1258	1140	0.00
23	A"	1047	949	0.44
24	A"	818	741	1.27
25	A"	435	394	0.79
26	A"	304	276	43.78
27	A"	116	105	2.83

Atom	x (Å)	y (Å)	z (Å)
H1	2.541	-0.057	0.808
H2	2.541	-0.057	-0.808
N3	2.210	-0.539	0.000
H4	0.485	-1.267	0.868
H5	0.485	-1.267	-0.868
C6	0.774	-0.691	0.000
H7	0.254	1.224	0.874
H8	0.254	1.224	-0.874
C9	0.000	0.637	0.000
N10	-2.565	0.247	0.000
C11	-1.453	0.427	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6162	0.9974	2.3863	2.9158	2.0433	2.6222	3.1146	2.7550	5.1785	4.1035
H2	1.6162		0.9974	2.9158	2.3863	2.0433	3.1146	2.6222	2.7550	5.1785	4.1035
N3	0.9974	0.9974		2.0640	2.0640	1.4436	2.7746	2.7746	2.5034	4.8395	3.7884
H4	2.3863	2.9158	2.0640		1.7369	1.0818	2.5021	3.0490	2.1488	3.5147	2.7172
H5	2.9158	2.3863	2.0640	1.7369		1.0818	3.0490	2.5021	2.1488	3.5147	2.7172
C6	2.0433	2.0433	1.4436	1.0818	1.0818		2.1682	2.1682	1.5373	3.4688	2.4923
H7	2.6222	3.1146	2.7746	2.5021	3.0490	2.1682		1.7480	1.0828	3.1089	2.0765
H8	3.1146	2.6222	2.7746	3.0490	2.5021	2.1682	1.7480		1.0828	3.1089	2.0765
C9	2.7550	2.7550	2.5034	2.1488	2.1488	1.5373	1.0828	1.0828		2.5949	1.4683
N10	5.1785	5.1785	4.8395	3.5147	3.5147	3.4688	3.1089	3.1089	2.5949		1.1267
C11	4.1035	4.1035	3.7884	2.7172	2.7172	2.4923	2.0765	2.0765	1.4683	1.1267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.239	H1	N3	C6	112.375
H2	N3	C6	112.375	N3	C6	H4	108.779
N3	C6	H5	108.779	N3	C6	C9	114.203
H4	C6	H5	106.794	H4	C6	C9	109.014
H5	C6	C9	109.014	C6	C9	H7	110.493
C6	C9	H8	110.493	C6	C9	C11	112.017
H7	C9	H8	107.642	H7	C9	C11	108.022
H8	C9	C11	108.022	C9	C11	N10	179.022

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

using model chemistry: HF/Def2TZVPP

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	0.134
2	H	0.134
3	N	-0.387
4	H	0.061
5	H	0.061
6	C	0.093
7	H	0.078
8	H	0.078
9	C	0.070
10	N	-0.129
11	C	-0.193

	x	y	z	Total
	3.941	1.534	0.000	4.229
CHELPG
AIM
ESP

	x	y	z
x	8.655	0.013	0.000
y	0.013	5.665	0.000
z	0.000	0.000	5.448

<r²>	151.102
(<r²>)^1/2	12.292

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

using model chemistry: HF/Def2TZVPP

States and conformations

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