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	hartrees
Energy at 0K	-227.364646
Energy at 298.15K	-227.371710
Nuclear repulsion energy	155.204319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3389	0.30
2	A'	3073	2951	27.35
3	A'	3055	2933	2.73
4	A'	2377	2282	13.58
5	A'	1664	1598	28.48
6	A'	1493	1433	4.56
7	A'	1459	1401	3.68
8	A'	1387	1331	16.35
9	A'	1290	1239	0.80
10	A'	1132	1086	15.43
11	A'	1017	976	39.87
12	A'	967	928	7.10
13	A'	812	779	215.59
14	A'	529	508	2.37
15	A'	373	358	7.69
16	A'	162	156	6.79
17	A"	3614	3470	0.85
18	A"	3123	2998	22.08
19	A"	3094	2971	0.02
20	A"	1388	1333	0.21
21	A"	1301	1249	0.52
22	A"	1155	1109	0.02
23	A"	966	927	0.52
24	A"	756	726	2.08
25	A"	395	379	0.00
26	A"	310	298	45.13
27	A"	103	99	1.90

Atom	x (Å)	y (Å)	z (Å)
H1	2.535	-0.061	0.816
H2	2.535	-0.061	-0.816
N3	2.213	-0.566	0.000
H4	0.475	-1.282	0.874
H5	0.475	-1.282	-0.874
C6	0.774	-0.701	0.000
H7	0.275	1.224	0.879
H8	0.275	1.224	-0.879
C9	0.000	0.635	0.000
N10	-2.579	0.270	0.000
C11	-1.442	0.451	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6324	1.0122	2.3948	2.9306	2.0433	2.6002	3.1034	2.7524	5.1892	4.0915
H2	1.6324		1.0122	2.9306	2.3948	2.0433	3.1034	2.6002	2.7524	5.1892	4.0915
N3	1.0122	1.0122		2.0725	2.0725	1.4449	2.7803	2.7803	2.5175	4.8642	3.7932
H4	2.3948	2.9306	2.0725		1.7481	1.0915	2.5137	3.0647	2.1596	3.5359	2.7278
H5	2.9306	2.3948	2.0725	1.7481		1.0915	3.0647	2.5137	2.1596	3.5359	2.7278
C6	2.0433	2.0433	1.4449	1.0915	1.0915		2.1737	2.1737	1.5435	3.4909	2.4970
H7	2.6002	3.1034	2.7803	2.5137	3.0647	2.1737		1.7584	1.0934	3.1352	2.0780
H8	3.1034	2.6002	2.7803	3.0647	2.5137	2.1737	1.7584		1.0934	3.1352	2.0780
C9	2.7524	2.7524	2.5175	2.1596	2.1596	1.5435	1.0934	1.0934		2.6048	1.4534
N10	5.1892	5.1892	4.8642	3.5359	3.5359	3.4909	3.1352	3.1352	2.6048		1.1517
C11	4.0915	4.0915	3.7932	2.7278	2.7278	2.4970	2.0780	2.0780	1.4534	1.1517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.477	H1	N3	C6	111.299
H2	N3	C6	111.299	N3	C6	H4	108.797
N3	C6	H5	108.797	N3	C6	C9	114.751
H4	C6	H5	106.413	H4	C6	C9	108.880
H5	C6	C9	108.880	C6	C9	H7	109.865
C6	C9	H8	109.865	C6	C9	C11	112.821
H7	C9	H8	107.046	H7	C9	C11	108.532
H8	C9	C11	108.532	C9	C11	N10	178.259

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

using model chemistry: B1B95/6-311G**

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	0.199
2	H	0.199
3	N	-0.454
4	H	0.155
5	H	0.155
6	C	-0.143
7	H	0.164
8	H	0.164
9	C	-0.249
10	N	-0.256
11	C	0.067

	x	y	z	Total
	3.728	1.447	0.000	3.999
CHELPG
AIM
ESP

	x	y	z
x	8.878	0.020	0.000
y	0.020	5.425	0.000
z	0.000	0.000	5.236

<r²>	151.472
(<r²>)^1/2	12.307

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

using model chemistry: B1B95/6-311G**

States and conformations

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