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	hartrees
Energy at 0K	-227.215226
Energy at 298.15K	-227.222141
HF Energy	-227.215226
Nuclear repulsion energy	154.161758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3377	1.70
2	A'	2988	2952	22.42
3	A'	2967	2931	2.99
4	A'	2264	2237	15.39
5	A'	1610	1591	23.24
6	A'	1443	1425	4.31
7	A'	1410	1393	3.82
8	A'	1336	1320	15.11
9	A'	1246	1231	0.41
10	A'	1091	1078	14.40
11	A'	967	956	41.50
12	A'	939	927	2.32
13	A'	777	768	203.56
14	A'	512	506	3.41
15	A'	365	360	6.30
16	A'	156	154	6.15
17	A"	3502	3459	1.13
18	A"	3034	2998	16.02
19	A"	3003	2966	0.08
20	A"	1345	1328	0.06
21	A"	1259	1244	0.37
22	A"	1118	1105	0.00
23	A"	936	925	0.21
24	A"	736	727	2.34
25	A"	378	373	0.05
26	A"	294	291	38.15
27	A"	99	98	2.14

Atom	x (Å)	y (Å)	z (Å)
H1	2.569	-0.084	0.826
H2	2.569	-0.084	-0.826
N3	2.225	-0.572	0.000
H4	0.472	-1.280	0.880
H5	0.472	-1.280	-0.880
C6	0.776	-0.697	0.000
H7	0.271	1.240	0.886
H8	0.271	1.240	-0.886
C9	0.000	0.648	0.000
N10	-2.593	0.255	0.000
C11	-1.451	0.460	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6512	1.0191	2.4145	2.9554	2.0669	2.6526	3.1561	2.7958	5.2383	4.1401
H2	1.6512		1.0191	2.9554	2.4145	2.0669	3.1561	2.6526	2.7958	5.2383	4.1401
N3	1.0191	1.0191		2.0849	2.0849	1.4546	2.8089	2.8089	2.5381	4.8887	3.8190
H4	2.4145	2.9554	2.0849		1.7591	1.0982	2.5285	3.0837	2.1712	3.5391	2.7391
H5	2.9554	2.4145	2.0849	1.7591		1.0982	3.0837	2.5285	2.1712	3.5391	2.7391
C6	2.0669	2.0669	1.4546	1.0982	1.0982		2.1890	2.1890	1.5526	3.5006	2.5099
H7	2.6526	3.1561	2.8089	2.5285	3.0837	2.1890		1.7714	1.0995	3.1558	2.0883
H8	3.1561	2.6526	2.8089	3.0837	2.5285	2.1890	1.7714		1.0995	3.1558	2.0883
C9	2.7958	2.7958	2.5381	2.1712	2.1712	1.5526	1.0995	1.0995		2.6225	1.4635
N10	5.2383	5.2383	4.8887	3.5391	3.5391	3.5006	3.1558	3.1558	2.6225		1.1597
C11	4.1401	4.1401	3.8190	2.7391	2.7391	2.5099	2.0883	2.0883	1.4635	1.1597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.208	H1	N3	C6	112.141
H2	N3	C6	112.141	N3	C6	H4	108.709
N3	C6	H5	108.709	N3	C6	C9	115.091
H4	C6	H5	106.433	H4	C6	C9	108.778
H5	C6	C9	108.778	C6	C9	H7	110.081
C6	C9	H8	110.081	C6	C9	C11	112.607
H7	C9	H8	107.322	H7	C9	C11	108.292
H8	C9	C11	108.292	C9	C11	N10	177.189

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

using model chemistry: PBEPBE/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	0.136
2	H	0.136
3	N	-0.306
4	H	0.093
5	H	0.093
6	C	-0.058
7	H	0.091
8	H	0.091
9	C	0.010
10	N	0.044
11	C	-0.332

	x	y	z	Total
	3.880	1.385	0.000	4.120
CHELPG
AIM
ESP

	x	y	z
x	10.330	-0.165	0.000
y	-0.165	6.398	0.000
z	0.000	0.000	5.988

<r²>	153.379
(<r²>)^1/2	12.385

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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