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	hartrees
Energy at 0K	-227.233725
Energy at 298.15K	-227.240462
Nuclear repulsion energy	154.255595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3475	8.54
2	A'	3086	2943	36.86
3	A'	3072	2929	0.70
4	A'	2334	2226	17.12
5	A'	1705	1626	41.26
6	A'	1532	1461	6.62
7	A'	1509	1439	6.60
8	A'	1412	1347	17.01
9	A'	1326	1265	2.23
10	A'	1165	1111	54.87
11	A'	1005	959	24.52
12	A'	975	930	4.75
13	A'	526	502	5.26
14	A'	402	383	109.18
15	A'	332	317	334.80
16	A'	163	155	2.66
17	A"	3773	3598	10.68
18	A"	3145	2999	27.22
19	A"	3117	2973	0.01
20	A"	1389	1325	0.33
21	A"	1312	1252	0.25
22	A"	1173	1118	1.02
23	A"	966	921	0.90
24	A"	772	736	4.90
25	A"	387	369	0.00
26	A"	288	275	31.18
27	A"	105	100	1.40

Atom	x (Å)	y (Å)	z (Å)
H1	2.662	-0.290	0.851
H2	2.662	-0.290	-0.851
N3	2.200	-0.558	0.000
H4	0.464	-1.281	0.876
H5	0.464	-1.281	-0.876
C6	0.771	-0.703	0.000
H7	0.298	1.231	0.880
H8	0.298	1.231	-0.880
C9	0.000	0.650	0.000
N10	-2.600	0.289	0.000
C11	-1.445	0.480	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.7026	1.0049	2.4109	2.9657	2.1137	2.8112	3.3015	2.9482	5.3613	4.2643
H2	1.7026		1.0049	2.9657	2.4109	2.1137	3.3015	2.8112	2.9482	5.3613	4.2643
N3	1.0049	1.0049		2.0744	2.0744	1.4357	2.7559	2.7559	2.5098	4.8740	3.7902
H4	2.4109	2.9657	2.0744		1.7522	1.0939	2.5176	3.0696	2.1707	3.5524	2.7411
H5	2.9657	2.4109	2.0744	1.7522		1.0939	3.0696	2.5176	2.1707	3.5524	2.7411
C6	2.1137	2.1137	1.4357	1.0939	1.0939		2.1768	2.1768	1.5573	3.5142	2.5125
H7	2.8112	3.3015	2.7559	2.5176	3.0696	2.1768		1.7603	1.0957	3.1715	2.0921
H8	3.3015	2.8112	2.7559	3.0696	2.5176	2.1768	1.7603		1.0957	3.1715	2.0921
C9	2.9482	2.9482	2.5098	2.1707	2.1707	1.5573	1.0957	1.0957		2.6251	1.4555
N10	5.3613	5.3613	4.8740	3.5524	3.5524	3.5142	3.1715	3.1715	2.6251		1.1703
C11	4.2643	4.2643	3.7902	2.7411	2.7411	2.5125	2.0921	2.0921	1.4555	1.1703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	115.800	H1	N3	C6	118.945
H2	N3	C6	118.945	N3	C6	H4	109.442
N3	C6	H5	109.442	N3	C6	C9	113.919
H4	C6	H5	106.436	H4	C6	C9	108.665
H5	C6	C9	108.665	C6	C9	H7	109.030
C6	C9	H8	109.030	C6	C9	C11	112.971
H7	C9	H8	106.880	H7	C9	C11	109.373
H8	C9	C11	109.373	C9	C11	N10	177.327

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

using model chemistry: B1B95/6-31G

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	0.311
2	H	0.311
3	N	-0.743
4	H	0.184
5	H	0.184
6	C	-0.138
7	H	0.203
8	H	0.203
9	C	-0.349
10	N	-0.290
11	C	0.127

	x	y	z	Total
	4.292	1.033	0.000	4.414
CHELPG
AIM
ESP

	x	y	z
x	8.479	0.041	0.000
y	0.041	4.471	0.000
z	0.000	0.000	4.720

<r²>	153.298
(<r²>)^1/2	12.381

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

using model chemistry: B1B95/6-31G

States and conformations

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