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	hartrees
Energy at 0K	-40.356194
Energy at 298.15K	-40.363179
Nuclear repulsion energy	84.036110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3359	1.55
2	A'	3050	2957	35.91
3	A'	3030	2937	7.81
4	A'	2299	2228	10.67
5	A'	1699	1647	32.62
6	A'	1502	1456	4.37
7	A'	1477	1432	3.14
8	A'	1391	1348	18.49
9	A'	1293	1254	3.24
10	A'	1092	1058	9.90
11	A'	995	964	61.35
12	A'	924	895	9.42
13	A'	839	813	211.44
14	A'	507	492	3.32
15	A'	366	355	7.57
16	A'	161	156	6.73
17	A"	3550	3442	0.55
18	A"	3101	3006	36.22
19	A"	3068	2974	1.40
20	A"	1391	1348	0.32
21	A"	1303	1263	0.39
22	A"	1158	1122	0.01
23	A"	966	937	0.60
24	A"	751	728	1.09
25	A"	373	361	0.22
26	A"	309	299	51.10
27	A"	103	100	1.68

Atom	x (Å)	y (Å)	z (Å)
H1	2.468	-0.323	0.821
H2	2.468	-0.323	-0.821
N3	2.096	-0.800	0.000
H4	0.268	-1.318	0.880
H5	0.268	-1.318	-0.880
C6	0.627	-0.772	0.000
H7	0.334	1.221	0.885
H8	0.334	1.221	-0.885
C9	0.000	0.661	0.000
N10	-2.641	0.556	0.000
C11	-1.479	0.627	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6429	1.0203	2.4155	2.9542	2.0654	2.6347	3.1383	2.7811	5.2491	4.1418
H2	1.6429		1.0203	2.9542	2.4155	2.0654	3.1383	2.6347	2.7811	5.2491	4.1418
N3	1.0203	1.0203		2.0939	2.0939	1.4690	2.8233	2.8233	2.5550	4.9274	3.8489
H4	2.4155	2.9542	2.0939		1.7609	1.0966	2.5399	3.0931	2.1833	3.5710	2.7585
H5	2.9542	2.4155	2.0939	1.7609		1.0966	3.0931	2.5399	2.1833	3.5710	2.7585
C6	2.0654	2.0654	1.4690	1.0966	1.0966		2.2000	2.2000	1.5647	3.5279	2.5281
H7	2.6347	3.1383	2.8233	2.5399	3.0931	2.2000		1.7695	1.0986	3.1744	2.1028
H8	3.1383	2.6347	2.8233	3.0931	2.5399	2.2000	1.7695		1.0986	3.1744	2.1028
C9	2.7811	2.7811	2.5550	2.1833	2.1833	1.5647	1.0986	1.0986		2.6436	1.4795
N10	5.2491	5.2491	4.9274	3.5710	3.5710	3.5279	3.1744	3.1744	2.6436		1.1646
C11	4.1418	4.1418	3.8489	2.7585	2.7585	2.5281	2.1028	2.1028	1.4795	1.1646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.238	H1	N3	C6	110.847
H2	N3	C6	110.847	N3	C6	H4	108.534
N3	C6	H5	108.534	N3	C6	C9	114.709
H4	C6	H5	106.818	H4	C6	C9	108.979
H5	C6	C9	108.979	C6	C9	H7	110.163
C6	C9	H8	110.163	C6	C9	C11	112.264
H7	C9	H8	107.291	H7	C9	C11	108.404
H8	C9	C11	108.404	C9	C11	N10	177.878

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	0.302
2	H	0.302
3	N	-0.590
4	H	0.185
5	H	0.185
6	C	-0.316
7	H	0.188
8	H	0.188
9	C	-0.279
10	N	0.020
11	C	-0.185

	x	y	z	Total
	3.884	1.189	0.000	4.062
CHELPG
AIM
ESP

	x	y	z
x	9.192	-0.365	0.000
y	-0.365	5.719	0.000
z	0.000	0.000	5.500

<r²>	122.793
(<r²>)^1/2	11.081

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)