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	hartrees
Energy at 0K	-227.395904
Energy at 298.15K	-227.403007
HF Energy	-227.395904
Nuclear repulsion energy	154.998661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3392	0.26
2	A'	3072	2938	29.13
3	A'	3058	2925	1.89
4	A'	2398	2294	12.31
5	A'	1677	1604	29.86
6	A'	1501	1435	5.23
7	A'	1468	1404	4.34
8	A'	1407	1346	14.50
9	A'	1311	1254	0.85
10	A'	1139	1089	15.18
11	A'	1024	979	38.84
12	A'	966	924	7.16
13	A'	814	778	216.91
14	A'	535	512	1.43
15	A'	385	368	8.14
16	A'	167	160	7.04
17	A"	3632	3474	1.05
18	A"	3124	2988	23.12
19	A"	3099	2964	0.05
20	A"	1399	1338	0.19
21	A"	1316	1259	0.42
22	A"	1170	1119	0.02
23	A"	978	936	0.47
24	A"	765	732	1.92
25	A"	394	377	0.00
26	A"	309	295	46.54
27	A"	104	99	2.19

Atom	x (Å)	y (Å)	z (Å)
H1	2.547	-0.061	0.820
H2	2.547	-0.061	-0.820
N3	2.218	-0.554	0.000
H4	0.479	-1.277	0.876
H5	0.479	-1.277	-0.876
C6	0.776	-0.695	0.000
H7	0.266	1.231	0.882
H8	0.266	1.231	-0.882
C9	0.000	0.641	0.000
N10	-2.581	0.249	0.000
C11	-1.449	0.445	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6409	1.0123	2.3995	2.9381	2.0525	2.6220	3.1256	2.7663	5.2024	4.1105
H2	1.6409		1.0123	2.9381	2.3995	2.0525	3.1256	2.6220	2.7663	5.2024	4.1105
N3	1.0123	1.0123		2.0767	2.0767	1.4489	2.7879	2.7879	2.5193	4.8655	3.8003
H4	2.3995	2.9381	2.0767		1.7517	1.0925	2.5166	3.0697	2.1625	3.5300	2.7294
H5	2.9381	2.3995	2.0767	1.7517		1.0925	3.0697	2.5166	2.1625	3.5300	2.7294
C6	2.0525	2.0525	1.4489	1.0925	1.0925		2.1786	2.1786	1.5453	3.4870	2.4998
H7	2.6220	3.1256	2.7879	2.5166	3.0697	2.1786		1.7638	1.0934	3.1377	2.0822
H8	3.1256	2.6220	2.7879	3.0697	2.5166	2.1786	1.7638		1.0934	3.1377	2.0822
C9	2.7663	2.7663	2.5193	2.1625	2.1625	1.5453	1.0934	1.0934		2.6106	1.4623
N10	5.2024	5.2024	4.8655	3.5300	3.5300	3.4870	3.1377	3.1377	2.6106		1.1488
C11	4.1105	4.1105	3.8003	2.7294	2.7294	2.4998	2.0822	2.0822	1.4623	1.1488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.287	H1	N3	C6	111.786
H2	N3	C6	111.786	N3	C6	H4	108.787
N3	C6	H5	108.787	N3	C6	C9	114.534
H4	C6	H5	106.590	H4	C6	C9	108.925
H5	C6	C9	108.925	C6	C9	H7	110.129
C6	C9	H8	110.129	C6	C9	C11	112.409
H7	C9	H8	107.518	H7	C9	C11	108.253
H8	C9	C11	108.253	C9	C11	N10	177.913

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

using model chemistry: wB97X-D/6-311G**

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	0.199
2	H	0.199
3	N	-0.460
4	H	0.147
5	H	0.147
6	C	-0.121
7	H	0.160
8	H	0.160
9	C	-0.233
10	N	-0.242
11	C	0.045

	x	y	z	Total
	3.738	1.507	0.000	4.030
CHELPG
AIM
ESP

	x	y	z
x	8.667	0.073	0.000
y	0.073	5.381	0.000
z	0.000	0.000	5.236

<r²>	151.854
(<r²>)^1/2	12.323

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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