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	hartrees
Energy at 0K	-226.073307
Energy at 298.15K	-226.080401
Nuclear repulsion energy	153.896306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3348	1.19
2	A'	3081	2962	24.97
3	A'	3062	2943	1.67
4	A'	2346	2255	9.91
5	A'	1716	1650	27.19
6	A'	1535	1476	7.34
7	A'	1517	1458	7.24
8	A'	1399	1345	7.88
9	A'	1326	1274	4.17
10	A'	1115	1071	20.68
11	A'	967	930	12.75
12	A'	963	926	16.26
13	A'	566	544	60.08
14	A'	553	531	308.97
15	A'	382	367	14.14
16	A'	179	172	4.11
17	A"	3592	3452	1.78
18	A"	3136	3015	17.46
19	A"	3103	2983	0.04
20	A"	1402	1348	0.08
21	A"	1338	1286	0.19
22	A"	1203	1156	0.12
23	A"	976	938	0.12
24	A"	767	738	4.39
25	A"	462	444	0.40
26	A"	330	317	54.41
27	A"	111	107	0.97

Atom	x (Å)	y (Å)	z (Å)
H1	2.608	-0.181	0.846
H2	2.608	-0.181	-0.846
N3	2.215	-0.590	0.000
H4	0.456	-1.283	0.883
H5	0.456	-1.283	-0.883
C6	0.765	-0.714	0.000
H7	0.294	1.232	0.888
H8	0.294	1.232	-0.888
C9	0.000	0.656	0.000
N10	-2.594	0.297	0.000
C11	-1.442	0.477	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6921	1.0184	2.4184	2.9728	2.0972	2.7121	3.2187	2.8671	5.2921	4.1902
H2	1.6921		1.0184	2.9728	2.4184	2.0972	3.2187	2.7121	2.8671	5.2921	4.1902
N3	1.0184	1.0184		2.0871	2.0871	1.4555	2.7922	2.7922	2.5411	4.8897	3.8098
H4	2.4184	2.9728	2.0871		1.7665	1.0952	2.5202	3.0803	2.1789	3.5462	2.7355
H5	2.9728	2.4184	2.0871	1.7665		1.0952	3.0803	2.5202	2.1789	3.5462	2.7355
C6	2.0972	2.0972	1.4555	1.0952	1.0952		2.1902	2.1902	1.5690	3.5074	2.5083
H7	2.7121	3.2187	2.7922	2.5202	3.0803	2.1902		1.7758	1.0984	3.1626	2.0909
H8	3.2187	2.7121	2.7922	3.0803	2.5202	2.1902	1.7758		1.0984	3.1626	2.0909
C9	2.8671	2.8671	2.5411	2.1789	2.1789	1.5690	1.0984	1.0984		2.6185	1.4533
N10	5.2921	5.2921	4.8897	3.5462	3.5462	3.5074	3.1626	3.1626	2.6185		1.1656
C11	4.1902	4.1902	3.8098	2.7355	2.7355	2.5083	2.0909	2.0909	1.4533	1.1656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	112.353	H1	N3	C6	114.781
H2	N3	C6	114.781	N3	C6	H4	109.002
N3	C6	H5	109.002	N3	C6	C9	114.264
H4	C6	H5	107.508	H4	C6	C9	108.429
H5	C6	C9	108.429	C6	C9	H7	109.115
C6	C9	H8	109.115	C6	C9	C11	112.125
H7	C9	H8	107.862	H7	C9	C11	109.264
H8	C9	C11	109.264	C9	C11	N10	178.123

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

using model chemistry: B3PW91/3-21G

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	0.291
2	H	0.291
3	N	-0.695
4	H	0.246
5	H	0.246
6	C	-0.241
7	H	0.264
8	H	0.264
9	C	-0.524
10	N	-0.495
11	C	0.354

	x	y	z	Total
	3.821	1.375	0.000	4.061
CHELPG
AIM
ESP

<r²>	153.310
(<r²>)^1/2	12.382

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

using model chemistry: B3PW91/3-21G

States and conformations

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