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	hartrees
Energy at 0K	-227.349322
Energy at 298.15K	-227.356271
HF Energy	-227.349322
Nuclear repulsion energy	154.249030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3387	0.96
2	A'	3008	2965	29.07
3	A'	2984	2941	5.92
4	A'	2279	2246	15.15
5	A'	1643	1620	28.00
6	A'	1469	1448	4.06
7	A'	1439	1418	3.35
8	A'	1363	1343	18.07
9	A'	1273	1254	0.73
10	A'	1081	1066	13.64
11	A'	956	942	48.39
12	A'	933	919	0.40
13	A'	783	771	222.69
14	A'	513	505	3.75
15	A'	369	363	7.05
16	A'	157	155	6.40
17	A"	3524	3473	0.24
18	A"	3055	3011	25.20
19	A"	3021	2977	0.83
20	A"	1367	1348	0.09
21	A"	1282	1264	0.21
22	A"	1140	1124	0.00
23	A"	955	941	0.30
24	A"	750	739	1.49
25	A"	375	369	0.00
26	A"	302	298	44.88
27	A"	95	94	1.83

Atom	x (Å)	y (Å)	z (Å)
H1	2.555	-0.082	0.821
H2	2.555	-0.082	-0.821
N3	2.223	-0.581	0.000
H4	0.469	-1.281	0.879
H5	0.469	-1.281	-0.879
C6	0.773	-0.703	0.000
H7	0.282	1.238	0.883
H8	0.282	1.238	-0.883
C9	0.000	0.650	0.000
N10	-2.590	0.264	0.000
C11	-1.447	0.465	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6417	1.0165	2.4073	2.9465	2.0577	2.6293	3.1327	2.7816	5.2220	4.1217
H2	1.6417		1.0165	2.9465	2.4073	2.0577	3.1327	2.6293	2.7816	5.2220	4.1217
N3	1.0165	1.0165		2.0836	2.0836	1.4549	2.8032	2.8032	2.5412	4.8872	3.8163
H4	2.4073	2.9465	2.0836		1.7581	1.0954	2.5262	3.0802	2.1730	3.5382	2.7374
H5	2.9465	2.4073	2.0836	1.7581		1.0954	3.0802	2.5262	2.1730	3.5382	2.7374
C6	2.0577	2.0577	1.4549	1.0954	1.0954		2.1885	2.1885	1.5583	3.5000	2.5090
H7	2.6293	3.1327	2.8032	2.5262	3.0802	2.1885		1.7667	1.0980	3.1589	2.0893
H8	3.1327	2.6293	2.8032	3.0802	2.5262	2.1885	1.7667		1.0980	3.1589	2.0893
C9	2.7816	2.7816	2.5412	2.1730	2.1730	1.5583	1.0980	1.0980		2.6190	1.4585
N10	5.2220	5.2220	4.8872	3.5382	3.5382	3.5000	3.1589	3.1589	2.6190		1.1612
C11	4.1217	4.1217	3.8163	2.7374	2.7374	2.5090	2.0893	2.0893	1.4585	1.1612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.711	H1	N3	C6	111.503
H2	N3	C6	111.503	N3	C6	H4	108.749
N3	C6	H5	108.749	N3	C6	C9	114.947
H4	C6	H5	106.732	H4	C6	C9	108.679
H5	C6	C9	108.679	C6	C9	H7	109.731
C6	C9	H8	109.731	C6	C9	C11	112.496
H7	C9	H8	107.123	H7	C9	C11	108.803
H8	C9	C11	108.803	C9	C11	N10	177.263

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

using model chemistry: B97D3/TZVP

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	0.194
2	H	0.194
3	N	-0.352
4	H	0.137
5	H	0.137
6	C	-0.218
7	H	0.134
8	H	0.134
9	C	-0.250
10	N	-0.094
11	C	-0.018

	x	y	z	Total
	3.816	1.487	0.000	4.095
CHELPG
AIM
ESP

	x	y	z
x	9.971	-0.095	0.000
y	-0.095	5.998	0.000
z	0.000	0.000	5.673

<r²>	153.271
(<r²>)^1/2	12.380

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

using model chemistry: B97D3/TZVP

States and conformations

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