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	hartrees
Energy at 0K	-226.159359
Energy at 298.15K	-226.166459
Nuclear repulsion energy	153.653924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3317	0.29
2	A'	3077	2969	25.75
3	A'	3054	2947	3.21
4	A'	2345	2262	7.67
5	A'	1719	1659	22.58
6	A'	1544	1489	5.88
7	A'	1527	1473	5.00
8	A'	1402	1353	8.29
9	A'	1332	1285	1.72
10	A'	1097	1059	15.49
11	A'	957	924	10.61
12	A'	950	917	17.40
13	A'	594	573	345.52
14	A'	560	540	0.24
15	A'	380	366	11.96
16	A'	178	172	4.50
17	A"	3539	3415	0.15
18	A"	3126	3017	20.34
19	A"	3090	2981	0.51
20	A"	1404	1354	0.17
21	A"	1342	1295	0.29
22	A"	1207	1165	0.02
23	A"	980	946	0.25
24	A"	771	744	3.07
25	A"	459	443	0.25
26	A"	325	313	54.81
27	A"	110	106	1.15

Atom	x (Å)	y (Å)	z (Å)
H1	2.601	-0.160	0.844
H2	2.601	-0.160	-0.844
N3	2.222	-0.592	0.000
H4	0.460	-1.291	0.883
H5	0.460	-1.291	-0.883
C6	0.765	-0.722	0.000
H7	0.298	1.225	0.887
H8	0.298	1.225	-0.887
C9	0.000	0.652	0.000
N10	-2.598	0.305	0.000
C11	-1.447	0.480	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6879	1.0208	2.4213	2.9740	2.0971	2.6875	3.1963	2.8523	5.2872	4.1838
H2	1.6879		1.0208	2.9740	2.4213	2.0971	3.1963	2.6875	2.8523	5.2872	4.1838
N3	1.0208	1.0208		2.0914	2.0914	1.4629	2.7911	2.7911	2.5466	4.9028	3.8223
H4	2.4213	2.9740	2.0914		1.7666	1.0940	2.5212	3.0805	2.1829	3.5603	2.7480
H5	2.9740	2.4213	2.0914	1.7666		1.0940	3.0805	2.5212	2.1829	3.5603	2.7480
C6	2.0971	2.0971	1.4629	1.0940	1.0940		2.1900	2.1900	1.5724	3.5162	2.5174
H7	2.6875	3.1963	2.7911	2.5212	3.0805	2.1900		1.7735	1.0974	3.1657	2.0944
H8	3.1963	2.6875	2.7911	3.0805	2.5212	2.1900	1.7735		1.0974	3.1657	2.0944
C9	2.8523	2.8523	2.5466	2.1829	2.1829	1.5724	1.0974	1.0974		2.6209	1.4568
N10	5.2872	5.2872	4.9028	3.5603	3.5603	3.5162	3.1657	3.1657	2.6209		1.1645
C11	4.1838	4.1838	3.8223	2.7480	2.7480	2.5174	2.0944	2.0944	1.4568	1.1645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	111.539	H1	N3	C6	114.014
H2	N3	C6	114.014	N3	C6	H4	108.905
N3	C6	H5	108.905	N3	C6	C9	114.018
H4	C6	H5	107.690	H4	C6	C9	108.571
H5	C6	C9	108.571	C6	C9	H7	108.927
C6	C9	H8	108.927	C6	C9	C11	112.356
H7	C9	H8	107.806	H7	C9	C11	109.359
H8	C9	C11	109.359	C9	C11	N10	178.090

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

using model chemistry: B3LYP/3-21G

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	0.272	0.404
2	H	0.272	0.404
3	N	-0.656	-1.057
4	H	0.222	0.025
5	H	0.222	0.025
6	C	-0.200	0.369
7	H	0.239	0.127
8	H	0.239	0.127
9	C	-0.466	-0.328
10	N	-0.480	-0.428
11	C	0.338	0.331

	x	y	z	Total
	3.666	1.386	0.000	3.919
CHELPG
AIM
ESP	3.697	1.388	0.000	3.949

	x	y	z
x	7.991	0.054	0.000
y	0.054	4.235	0.000
z	0.000	0.000	4.536

<r²>	153.905
(<r²>)^1/2	12.406

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

using model chemistry: B3LYP/3-21G

States and conformations

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