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	hartrees
Energy at 0K	-227.335395
Energy at 298.15K	-227.342420
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3393	2.42
2	A'	3096	2965	22.78
3	A'	3078	2948	2.66
4	A'	2378	2278	16.81
5	A'	1649	1580	26.74
6	A'	1477	1415	3.98
7	A'	1441	1380	4.39
8	A'	1379	1321	16.49
9	A'	1274	1221	0.65
10	A'	1137	1089	23.39
11	A'	1033	989	28.14
12	A'	969	928	5.06
13	A'	794	760	180.33
14	A'	525	503	2.01
15	A'	375	360	7.15
16	A'	162	155	7.24
17	A"	3632	3479	3.45
18	A"	3151	3018	16.73
19	A"	3124	2992	0.00
20	A"	1378	1320	0.04
21	A"	1291	1236	0.28
22	A"	1143	1095	0.01
23	A"	960	920	0.32
24	A"	751	720	1.95
25	A"	384	368	0.21
26	A"	291	279	39.15
27	A"	101	97	2.60

Atom	x (Å)	y (Å)	z (Å)
H1	2.546	-0.052	0.817
H2	2.546	-0.052	-0.817
N3	2.215	-0.552	0.000
H4	0.481	-1.274	0.878
H5	0.481	-1.274	-0.878
C6	0.777	-0.690	0.000
H7	0.268	1.233	0.883
H8	0.268	1.233	-0.883
C9	0.000	0.640	0.000
N10	-2.585	0.244	0.000
C11	-1.444	0.440	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6345	1.0135	2.3999	2.9377	2.0507	2.6171	3.1204	2.7624	5.2042	4.1023
H2	1.6345		1.0135	2.9377	2.3999	2.0507	3.1204	2.6171	2.7624	5.2042	4.1023
N3	1.0135	1.0135		2.0732	2.0732	1.4450	2.7859	2.7859	2.5157	4.8657	3.7909
H4	2.3999	2.9377	2.0732		1.7563	1.0953	2.5163	3.0716	2.1605	3.5326	2.7229
H5	2.9377	2.3999	2.0732	1.7563		1.0953	3.0716	2.5163	2.1605	3.5326	2.7229
C6	2.0507	2.0507	1.4450	1.0953	1.0953		2.1766	2.1766	1.5404	3.4890	2.4912
H7	2.6171	3.1204	2.7859	2.5163	3.0716	2.1766		1.7668	1.0970	3.1455	2.0829
H8	3.1204	2.6171	2.7859	3.0716	2.5163	2.1766	1.7668		1.0970	3.1455	2.0829
C9	2.7624	2.7624	2.5157	2.1605	2.1605	1.5404	1.0970	1.0970		2.6151	1.4576
N10	5.2042	5.2042	4.8657	3.5326	3.5326	3.4890	3.1455	3.1455	2.6151		1.1578
C11	4.1023	4.1023	3.7909	2.7229	2.7229	2.4912	2.0829	2.0829	1.4576	1.1578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.479	H1	N3	C6	111.846
H2	N3	C6	111.846	N3	C6	H4	108.616
N3	C6	H5	108.616	N3	C6	C9	114.814
H4	C6	H5	106.597	H4	C6	C9	108.944
H5	C6	C9	108.944	C6	C9	H7	110.103
C6	C9	H8	110.103	C6	C9	C11	112.368
H7	C9	H8	107.276	H7	C9	C11	108.418
H8	C9	C11	108.418	C9	C11	N10	178.205

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

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.050
2	H	-0.050
3	N	-0.157
4	H	-0.303
5	H	-0.303
6	C	0.802
7	H	-0.173
8	H	-0.173
9	C	0.774
10	N	-0.270
11	C	-0.098

	x	y	z	Total
	3.793	1.469	0.000	4.068
CHELPG
AIM
ESP

	x	y	z
x	10.169	-0.138	0.000
y	-0.138	6.696	0.000
z	0.000	0.000	6.152

<r²>	152.033
(<r²>)^1/2	12.330

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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