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	hartrees
Energy at 0K	-39.205263
Energy at 298.15K	-39.212355
Nuclear repulsion energy	84.428366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3439	2.17
2	A'	3200	2920	57.03
3	A'	3193	2913	5.59
4	A'	2473	2257	18.92
5	A'	1832	1672	46.40
6	A'	1641	1498	6.25
7	A'	1619	1477	6.55
8	A'	1525	1391	18.14
9	A'	1435	1309	0.43
10	A'	1195	1090	52.05
11	A'	1094	998	13.73
12	A'	992	906	15.02
13	A'	562	512	2.96
14	A'	511	466	376.77
15	A'	399	364	44.58
16	A'	182	166	5.69
17	A"	3906	3564	4.64
18	A"	3268	2982	55.35
19	A"	3241	2958	0.32
20	A"	1483	1353	0.28
21	A"	1412	1289	0.52
22	A"	1264	1154	0.06
23	A"	1038	948	0.37
24	A"	827	755	1.92
25	A"	424	386	0.02
26	A"	266	242	40.69
27	A"	110	100	2.60

Atom	x (Å)	y (Å)	z (Å)
H1	2.537	-0.497	0.838
H2	2.537	-0.497	-0.838
N3	2.073	-0.773	0.000
H4	0.264	-1.307	0.871
H5	0.264	-1.307	-0.871
C6	0.617	-0.766	0.000
H7	0.334	1.210	0.875
H8	0.334	1.210	-0.875
C9	0.000	0.663	0.000
N10	-2.636	0.588	0.000
C11	-1.481	0.631	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6751	0.9962	2.4127	2.9561	2.1118	2.7875	3.2715	2.9125	5.3513	4.2567
H2	1.6751		0.9962	2.9561	2.4127	2.1118	3.2715	2.7875	2.9125	5.3513	4.2567
N3	0.9962	0.9962		2.0775	2.0775	1.4566	2.7799	2.7799	2.5223	4.9022	3.8222
H4	2.4127	2.9561	2.0775		1.7416	1.0840	2.5179	3.0641	2.1698	3.5721	2.7498
H5	2.9561	2.4127	2.0775	1.7416		1.0840	3.0641	2.5179	2.1698	3.5721	2.7498
C6	2.1118	2.1118	1.4566	1.0840	1.0840		2.1799	2.1799	1.5564	3.5234	2.5209
H7	2.7875	3.2715	2.7799	2.5179	3.0641	2.1799		1.7506	1.0849	3.1577	2.0964
H8	3.2715	2.7875	2.7799	3.0641	2.5179	2.1799	1.7506		1.0849	3.1577	2.0964
C9	2.9125	2.9125	2.5223	2.1698	2.1698	1.5564	1.0849	1.0849		2.6370	1.4816
N10	5.3513	5.3513	4.9022	3.5721	3.5721	3.5234	3.1577	3.1577	2.6370		1.1555
C11	4.2567	4.2567	3.8222	2.7498	2.7498	2.5209	2.0964	2.0964	1.4816	1.1555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	114.432	H1	N3	C6	117.625
H2	N3	C6	117.625	N3	C6	H4	108.831
N3	C6	H5	108.831	N3	C6	C9	113.637
H4	C6	H5	106.899	H4	C6	C9	109.212
H5	C6	C9	109.212	C6	C9	H7	109.953
C6	C9	H8	109.953	C6	C9	C11	112.130
H7	C9	H8	107.576	H7	C9	C11	108.552
H8	C9	C11	108.552	C9	C11	N10	179.075

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

using model chemistry: HF/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	0.296
2	H	0.296
3	N	-0.700
4	H	0.162
5	H	0.162
6	C	-0.149
7	H	0.174
8	H	0.174
9	C	-0.257
10	N	0.142
11	C	-0.298

	x	y	z	Total
	4.334	0.886	0.000	4.423
CHELPG
AIM
ESP

	x	y	z
x	8.029	-0.225	0.000
y	-0.225	4.926	0.000
z	0.000	0.000	4.955

<r²>	123.246
(<r²>)^1/2	11.102

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

using model chemistry: HF/CEP-121G

States and conformations

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