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	hartrees
Energy at 0K	-227.352042
Energy at 298.15K	-227.358988
HF Energy	-227.352042
Nuclear repulsion energy	154.374107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3378	1.66
2	A'	3003	2961	29.91
3	A'	2982	2940	5.07
4	A'	2273	2241	14.27
5	A'	1637	1614	21.61
6	A'	1468	1448	3.07
7	A'	1436	1416	3.01
8	A'	1356	1337	15.23
9	A'	1266	1249	1.24
10	A'	1083	1067	9.82
11	A'	959	945	55.32
12	A'	932	919	0.83
13	A'	807	796	197.21
14	A'	512	504	2.80
15	A'	368	362	5.84
16	A'	156	154	6.11
17	A"	3511	3462	0.12
18	A"	3049	3006	24.85
19	A"	3016	2973	0.68
20	A"	1365	1346	0.07
21	A"	1279	1261	0.41
22	A"	1136	1120	0.00
23	A"	952	938	0.27
24	A"	746	736	1.83
25	A"	372	367	0.02
26	A"	297	293	37.53
27	A"	95	94	1.97

Atom	x (Å)	y (Å)	z (Å)
H1	2.545	-0.067	0.817
H2	2.545	-0.067	-0.817
N3	2.223	-0.579	0.000
H4	0.468	-1.279	0.878
H5	0.468	-1.279	-0.878
C6	0.773	-0.701	0.000
H7	0.282	1.237	0.882
H8	0.282	1.237	-0.882
C9	0.000	0.650	0.000
N10	-2.588	0.257	0.000
C11	-1.446	0.463	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6333	1.0162	2.4052	2.9418	2.0517	2.6125	3.1156	2.7670	5.2075	4.1081
H2	1.6333		1.0162	2.9418	2.4052	2.0517	3.1156	2.6125	2.7670	5.2075	4.1081
N3	1.0162	1.0162		2.0837	2.0837	1.4557	2.8013	2.8013	2.5404	4.8836	3.8149
H4	2.4052	2.9418	2.0837		1.7568	1.0945	2.5233	3.0768	2.1704	3.5319	2.7338
H5	2.9418	2.4052	2.0837	1.7568		1.0945	3.0768	2.5233	2.1704	3.5319	2.7338
C6	2.0517	2.0517	1.4557	1.0945	1.0945		2.1859	2.1859	1.5565	3.4950	2.5063
H7	2.6125	3.1156	2.8013	2.5233	3.0768	2.1859		1.7645	1.0969	3.1583	2.0890
H8	3.1156	2.6125	2.8013	3.0768	2.5233	2.1859	1.7645		1.0969	3.1583	2.0890
C9	2.7670	2.7670	2.5404	2.1704	2.1704	1.5565	1.0969	1.0969		2.6175	1.4581
N10	5.2075	5.2075	4.8836	3.5319	3.5319	3.4950	3.1583	3.1583	2.6175		1.1602
C11	4.1081	4.1081	3.8149	2.7338	2.7338	2.5063	2.0890	2.0890	1.4581	1.1602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.955	H1	N3	C6	111.682
H2	N3	C6	111.682	N3	C6	H4	108.775
N3	C6	H5	108.775	N3	C6	C9	114.969
H4	C6	H5	106.529	H4	C6	C9	108.733
H5	C6	C9	108.733	C6	C9	H7	110.012
C6	C9	H8	110.012	C6	C9	C11	112.554
H7	C9	H8	107.345	H7	C9	C11	108.380
H8	C9	C11	108.380	C9	C11	N10	176.732

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

using model chemistry: B97D3/cc-pVTZ

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	0.122
2	H	0.122
3	N	-0.280
4	H	0.097
5	H	0.097
6	C	-0.060
7	H	0.100
8	H	0.100
9	C	-0.124
10	N	-0.055
11	C	-0.118

	x	y	z	Total
	3.814	1.377	0.000	4.055
CHELPG
AIM
ESP

	x	y	z
x	9.936	-0.113	0.000
y	-0.113	6.170	0.000
z	0.000	0.000	5.795

<r²>	152.729
(<r²>)^1/2	12.358

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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