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	hartrees
Energy at 0K	-40.283814
Energy at 298.15K	-40.290576
Nuclear repulsion energy	83.466848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3441	1.83
2	A'	3025	2947	49.56
3	A'	3010	2934	5.48
4	A'	2228	2171	12.68
5	A'	1691	1648	40.98
6	A'	1514	1476	7.61
7	A'	1493	1455	4.87
8	A'	1391	1356	18.77
9	A'	1302	1269	0.58
10	A'	1113	1084	52.19
11	A'	983	958	22.77
12	A'	926	903	3.76
13	A'	505	492	4.72
14	A'	460	448	350.40
15	A'	363	353	41.89
16	A'	160	156	3.55
17	A"	3666	3572	0.87
18	A"	3089	3010	45.68
19	A"	3058	2980	0.31
20	A"	1371	1336	0.12
21	A"	1293	1260	0.08
22	A"	1155	1126	0.20
23	A"	956	932	0.42
24	A"	761	742	2.78
25	A"	370	360	0.14
26	A"	274	267	37.70
27	A"	98	96	1.55

Atom	x (Å)	y (Å)	z (Å)
H1	2.558	-0.510	0.852
H2	2.558	-0.510	-0.852
N3	2.088	-0.794	0.000
H4	0.258	-1.312	0.881
H5	0.258	-1.312	-0.881
C6	0.624	-0.770	0.000
H7	0.347	1.229	0.885
H8	0.347	1.229	-0.885
C9	0.000	0.678	0.000
N10	-2.666	0.582	0.000
C11	-1.484	0.652	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.7033	1.0134	2.4365	2.9894	2.1297	2.8133	3.3059	2.9468	5.4045	4.2913
H2	1.7033		1.0134	2.9894	2.4365	2.1297	3.3059	2.8133	2.9468	5.4045	4.2913
N3	1.0134	1.0134		2.0963	2.0963	1.4647	2.8120	2.8120	2.5552	4.9491	3.8537
H4	2.4365	2.9894	2.0963		1.7615	1.0969	2.5423	3.0953	2.1915	3.5928	2.7687
H5	2.9894	2.4365	2.0963	1.7615		1.0969	3.0953	2.5423	2.1915	3.5928	2.7687
C6	2.1297	2.1297	1.4647	1.0969	1.0969		2.2035	2.2035	1.5769	3.5564	2.5424
H7	2.8133	3.3059	2.8120	2.5423	3.0953	2.2035		1.7697	1.0986	3.2062	2.1138
H8	3.3059	2.8133	2.8120	3.0953	2.5423	2.2035	1.7697		1.0986	3.2062	2.1138
C9	2.9468	2.9468	2.5552	2.1915	2.1915	1.5769	1.0986	1.0986		2.6673	1.4839
N10	5.4045	5.4045	4.9491	3.5928	3.5928	3.5564	3.2062	3.2062	2.6673		1.1840
C11	4.2913	4.2913	3.8537	2.7687	2.7687	2.5424	2.1138	2.1138	1.4839	1.1840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	114.356	H1	N3	C6	117.338
H2	N3	C6	117.338	N3	C6	H4	108.991
N3	C6	H5	108.991	N3	C6	C9	114.248
H4	C6	H5	106.827	H4	C6	C9	108.763
H5	C6	C9	108.763	C6	C9	H7	109.592
C6	C9	H8	109.592	C6	C9	C11	112.293
H7	C9	H8	107.309	H7	C9	C11	108.962
H8	C9	C11	108.962	C9	C11	N10	177.611

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

using model chemistry: B3LYP/CEP-121G

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	0.275
2	H	0.275
3	N	-0.543
4	H	0.167
5	H	0.167
6	C	-0.278
7	H	0.170
8	H	0.170
9	C	-0.263
10	N	0.237
11	C	-0.376

	x	y	z	Total
	4.350	0.787	0.000	4.421
CHELPG
AIM
ESP

	x	y	z
x	9.140	-0.425	0.000
y	-0.425	5.490	0.000
z	0.000	0.000	5.336

<r²>	124.860
(<r²>)^1/2	11.174

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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