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	hartrees
Energy at 0K	-227.466993
Energy at 298.15K	-227.474068
Nuclear repulsion energy	154.505065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3374	0.91
2	A'	3059	2956	31.61
3	A'	3036	2934	5.95
4	A'	2355	2276	11.58
5	A'	1717	1659	33.49
6	A'	1509	1458	5.38
7	A'	1483	1433	3.10
8	A'	1400	1352	14.96
9	A'	1311	1267	1.01
10	A'	1112	1075	9.95
11	A'	996	962	57.47
12	A'	952	920	5.24
13	A'	827	799	234.58
14	A'	528	510	2.09
15	A'	377	364	7.83
16	A'	166	160	6.83
17	A"	3571	3451	0.08
18	A"	3102	2997	29.96
19	A"	3067	2964	1.22
20	A"	1407	1360	0.25
21	A"	1320	1276	0.64
22	A"	1176	1136	0.06
23	A"	979	946	0.53
24	A"	763	737	1.79
25	A"	394	381	0.00
26	A"	316	305	49.50
27	A"	105	102	1.76

Atom	x (Å)	y (Å)	z (Å)
H1	2.554	-0.086	0.819
H2	2.554	-0.086	-0.819
N3	2.222	-0.584	0.000
H4	0.474	-1.287	0.875
H5	0.474	-1.287	-0.875
C6	0.773	-0.705	0.000
H7	0.281	1.233	0.879
H8	0.281	1.233	-0.879
C9	0.000	0.643	0.000
N10	-2.588	0.281	0.000
C11	-1.449	0.463	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6379	1.0148	2.4033	2.9399	2.0560	2.6289	3.1290	2.7796	5.2198	4.1231
H2	1.6379		1.0148	2.9399	2.4033	2.0560	3.1290	2.6289	2.7796	5.2198	4.1231
N3	1.0148	1.0148		2.0777	2.0777	1.4539	2.8005	2.8005	2.5383	4.8869	3.8175
H4	2.4033	2.9399	2.0777		1.7506	1.0929	2.5270	3.0763	2.1712	3.5489	2.7428
H5	2.9399	2.4033	2.0777	1.7506		1.0929	3.0763	2.5270	2.1712	3.5489	2.7428
C6	2.0560	2.0560	1.4539	1.0929	1.0929		2.1842	2.1842	1.5539	3.5025	2.5103
H7	2.6289	3.1290	2.8005	2.5270	3.0763	2.1842		1.7581	1.0953	3.1477	2.0879
H8	3.1290	2.6289	2.8005	3.0763	2.5270	2.1842	1.7581		1.0953	3.1477	2.0879
C9	2.7796	2.7796	2.5383	2.1712	2.1712	1.5539	1.0953	1.0953		2.6130	1.4604
N10	5.2198	5.2198	4.8869	3.5489	3.5489	3.5025	3.1477	3.1477	2.6130		1.1530
C11	4.1231	4.1231	3.8175	2.7428	2.7428	2.5103	2.0879	2.0879	1.4604	1.1530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.611	H1	N3	C6	111.544
H2	N3	C6	111.544	N3	C6	H4	108.506
N3	C6	H5	108.506	N3	C6	C9	115.074
H4	C6	H5	106.434	H4	C6	C9	108.988
H5	C6	C9	108.988	C6	C9	H7	109.860
C6	C9	H8	109.860	C6	C9	C11	112.742
H7	C9	H8	106.750	H7	C9	C11	108.720
H8	C9	C11	108.720	C9	C11	N10	178.026

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

using model chemistry: B3LYP/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	ESP
1	H	0.312	0.368
2	H	0.312	0.368
3	N	-0.711	-0.986
4	H	0.232	0.005
5	H	0.232	0.005
6	C	-0.269	0.424
7	H	0.240	0.108
8	H	0.240	0.108
9	C	-0.462	-0.272
10	N	-0.229	-0.455
11	C	0.103	0.326

	x	y	z	Total
	3.724	1.521	0.000	4.023
CHELPG
AIM
ESP	3.780	1.510	0.000	4.070

	x	y	z
x	8.844	0.013	0.000
y	0.013	5.390	0.000
z	0.000	0.000	5.223

<r²>	153.110
(<r²>)^1/2	12.374

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

using model chemistry: B3LYP/6-311G*

States and conformations

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