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	hartrees
Energy at 0K	-225.870113
Energy at 298.15K	-225.877130
Nuclear repulsion energy	152.860909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3308	0.94
2	A'	3005	2977	23.64
3	A'	2981	2953	3.31
4	A'	2249	2228	12.20
5	A'	1674	1659	21.54
6	A'	1491	1477	7.17
7	A'	1473	1460	5.67
8	A'	1351	1339	7.64
9	A'	1277	1265	3.36
10	A'	1090	1080	12.74
11	A'	943	934	1.03
12	A'	923	915	25.70
13	A'	594	588	342.91
14	A'	547	542	6.31
15	A'	366	363	11.39
16	A'	170	168	4.28
17	A"	3442	3411	0.00
18	A"	3059	3031	17.25
19	A"	3021	2994	0.44
20	A"	1366	1354	0.33
21	A"	1301	1289	0.56
22	A"	1171	1160	0.01
23	A"	952	943	0.34
24	A"	747	740	3.97
25	A"	449	445	0.57
26	A"	333	330	56.82
27	A"	106	105	0.92

Atom	x (Å)	y (Å)	z (Å)
H1	2.596	-0.138	0.847
H2	2.596	-0.138	-0.847
N3	2.231	-0.598	0.000
H4	0.459	-1.293	0.891
H5	0.459	-1.293	-0.891
C6	0.771	-0.722	0.000
H7	0.302	1.236	0.895
H8	0.302	1.236	-0.895
C9	0.000	0.658	0.000
N10	-2.610	0.293	0.000
C11	-1.447	0.484	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6950	1.0312	2.4300	2.9876	2.0956	2.6745	3.1916	2.8448	5.2926	4.1781
H2	1.6950		1.0312	2.9876	2.4300	2.0956	3.1916	2.6745	2.8448	5.2926	4.1781
N3	1.0312	1.0312		2.1019	2.1019	1.4655	2.8081	2.8081	2.5605	4.9225	3.8343
H4	2.4300	2.9876	2.1019		1.7822	1.1034	2.5339	3.1000	2.1936	3.5674	2.7542
H5	2.9876	2.4300	2.1019	1.7822		1.1034	3.1000	2.5339	2.1936	3.5674	2.7542
C6	2.0956	2.0956	1.4655	1.1034	1.1034		2.2031	2.2031	1.5808	3.5299	2.5249
H7	2.6745	3.1916	2.8081	2.5339	3.1000	2.2031		1.7895	1.1071	3.1896	2.1040
H8	3.1916	2.6745	2.8081	3.1000	2.5339	2.2031	1.7895		1.1071	3.1896	2.1040
C9	2.8448	2.8448	2.5605	2.1936	2.1936	1.5808	1.1071	1.1071		2.6358	1.4578
N10	5.2926	5.2926	4.9225	3.5674	3.5674	3.5299	3.1896	3.1896	2.6358		1.1786
C11	4.1781	4.1781	3.8343	2.7542	2.7542	2.5249	2.1040	2.1040	1.4578	1.1786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	110.546	H1	N3	C6	112.991
H2	N3	C6	112.991	N3	C6	H4	108.997
N3	C6	H5	108.997	N3	C6	C9	114.338
H4	C6	H5	107.719	H4	C6	C9	108.297
H5	C6	C9	108.297	C6	C9	H7	108.817
C6	C9	H8	108.817	C6	C9	C11	112.323
H7	C9	H8	107.835	H7	C9	C11	109.471
H8	C9	C11	109.471	C9	C11	N10	177.492

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

using model chemistry: PBEPBE/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	0.275
2	H	0.275
3	N	-0.637
4	H	0.237
5	H	0.237
6	C	-0.251
7	H	0.252
8	H	0.252
9	C	-0.511
10	N	-0.483
11	C	0.353

	x	y	z	Total
	3.709	1.417	0.000	3.970
CHELPG
AIM
ESP

	x	y	z
x	8.634	-0.040	0.000
y	-0.040	4.420	0.000
z	0.000	0.000	4.639

<r²>	154.803
(<r²>)^1/2	12.442

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

using model chemistry: PBEPBE/3-21G

States and conformations

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