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	hartrees
Energy at 0K	-227.320404
Energy at 298.15K	-227.327470
Nuclear repulsion energy	154.461215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3352	0.01
2	A'	3084	2950	25.89
3	A'	3058	2926	4.65
4	A'	2374	2271	13.86
5	A'	1702	1629	27.28
6	A'	1517	1451	4.56
7	A'	1488	1424	3.41
8	A'	1406	1345	15.89
9	A'	1310	1254	1.22
10	A'	1139	1090	11.18
11	A'	1015	971	54.93
12	A'	968	926	6.10
13	A'	838	802	227.12
14	A'	526	503	2.64
15	A'	377	360	7.63
16	A'	163	156	6.99
17	A"	3595	3440	0.31
18	A"	3135	3000	21.64
19	A"	3100	2966	0.98
20	A"	1405	1344	0.20
21	A"	1318	1261	0.40
22	A"	1171	1121	0.06
23	A"	978	936	0.82
24	A"	764	731	2.72
25	A"	395	378	0.02
26	A"	321	307	54.19
27	A"	106	101	1.75

Atom	x (Å)	y (Å)	z (Å)
H1	2.544	-0.058	0.818
H2	2.544	-0.058	-0.818
N3	2.223	-0.568	0.000
H4	0.483	-1.283	0.878
H5	0.483	-1.283	-0.878
C6	0.780	-0.699	0.000
H7	0.275	1.234	0.882
H8	0.275	1.234	-0.882
C9	0.000	0.641	0.000
N10	-2.594	0.262	0.000
C11	-1.448	0.451	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6366	1.0168	2.3989	2.9374	2.0476	2.6114	3.1156	2.7622	5.2122	4.1066
H2	1.6366		1.0168	2.9374	2.3989	2.0476	3.1156	2.6114	2.7622	5.2122	4.1066
N3	1.0168	1.0168		2.0760	2.0760	1.4487	2.7964	2.7964	2.5306	4.8875	3.8096
H4	2.3989	2.9374	2.0760		1.7558	1.0954	2.5254	3.0782	2.1691	3.5524	2.7392
H5	2.9374	2.3989	2.0760	1.7558		1.0954	3.0782	2.5254	2.1691	3.5524	2.7392
C6	2.0476	2.0476	1.4487	1.0954	1.0954		2.1840	2.1840	1.5507	3.5079	2.5072
H7	2.6114	3.1156	2.7964	2.5254	3.0782	2.1840		1.7642	1.0979	3.1551	2.0883
H8	3.1156	2.6114	2.7964	3.0782	2.5254	2.1840	1.7642		1.0979	3.1551	2.0883
C9	2.7622	2.7622	2.5306	2.1691	2.1691	1.5507	1.0979	1.0979		2.6213	1.4604
N10	5.2122	5.2122	4.8875	3.5524	3.5524	3.5079	3.1551	3.1551	2.6213		1.1612
C11	4.1066	4.1066	3.8096	2.7392	2.7392	2.5072	2.0883	2.0883	1.4604	1.1612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.187	H1	N3	C6	111.097
H2	N3	C6	111.097	N3	C6	H4	108.575
N3	C6	H5	108.575	N3	C6	C9	115.027
H4	C6	H5	106.534	H4	C6	C9	108.900
H5	C6	C9	108.900	C6	C9	H7	109.914
C6	C9	H8	109.914	C6	C9	C11	112.715
H7	C9	H8	106.916	H7	C9	C11	108.600
H8	C9	C11	108.600	C9	C11	N10	178.115

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.319	0.368
2	H	0.319	0.368
3	N	-0.729	-0.971
4	H	0.197	0.024
5	H	0.197	0.024
6	C	-0.196	0.364
7	H	0.213	0.121
8	H	0.213	0.121
9	C	-0.414	-0.290
10	N	-0.483	-0.440
11	C	0.365	0.312

	x	y	z	Total
	3.681	1.616	0.000	4.020
CHELPG
AIM
ESP	3.729	1.604	0.000	4.060

<r²>	152.539
(<r²>)^1/2	12.351

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

using model chemistry: B3PW91/6-31G*

States and conformations

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