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	hartrees
Energy at 0K	-226.063800
Energy at 298.15K	-226.070789
Nuclear repulsion energy	152.268522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3267	1.99
2	A'	2998	2978	26.42
3	A'	2970	2951	5.78
4	A'	2238	2224	8.83
5	A'	1680	1669	16.74
6	A'	1505	1495	5.31
7	A'	1490	1480	3.59
8	A'	1358	1350	8.63
9	A'	1287	1279	0.97
10	A'	1061	1054	9.04
11	A'	921	915	2.84
12	A'	892	887	20.18
13	A'	620	616	323.90
14	A'	538	534	5.32
15	A'	363	361	9.24
16	A'	171	170	4.49
17	A"	3386	3364	1.25
18	A"	3046	3026	22.55
19	A"	3004	2984	1.80
20	A"	1371	1362	0.39
21	A"	1305	1297	0.53
22	A"	1177	1169	0.01
23	A"	957	951	0.42
24	A"	750	745	2.72
25	A"	443	440	0.35
26	A"	331	329	54.54
27	A"	105	104	1.02

Atom	x (Å)	y (Å)	z (Å)
H1	2.603	-0.142	0.846
H2	2.603	-0.142	-0.846
N3	2.244	-0.614	0.000
H4	0.461	-1.300	0.891
H5	0.461	-1.300	-0.891
C6	0.771	-0.731	0.000
H7	0.304	1.235	0.893
H8	0.304	1.235	-0.893
C9	0.000	0.660	0.000
N10	-2.619	0.311	0.000
C11	-1.456	0.494	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6914	1.0330	2.4352	2.9905	2.1025	2.6804	3.1947	2.8523	5.3097	4.1950
H2	1.6914		1.0330	2.9905	2.4352	2.1025	3.1947	2.6804	2.8523	5.3097	4.1950
N3	1.0330	1.0330		2.1075	2.1075	1.4780	2.8252	2.8252	2.5807	4.9504	3.8626
H4	2.4352	2.9905	2.1075		1.7815	1.1011	2.5401	3.1039	2.2018	3.5885	2.7727
H5	2.9905	2.4352	2.1075	1.7815		1.1011	3.1039	2.5401	2.2018	3.5885	2.7727
C6	2.1025	2.1025	1.4780	1.1011	1.1011		2.2097	2.2097	1.5906	3.5464	2.5417
H7	2.6804	3.1947	2.8252	2.5401	3.1039	2.2097		1.7863	1.1051	3.1936	2.1087
H8	3.1947	2.6804	2.8252	3.1039	2.5401	2.2097	1.7863		1.1051	3.1936	2.1087
C9	2.8523	2.8523	2.5807	2.2018	2.2018	1.5906	1.1051	1.1051		2.6424	1.4657
N10	5.3097	5.3097	4.9504	3.5885	3.5885	3.5464	3.1936	3.1936	2.6424		1.1773
C11	4.1950	4.1950	3.8626	2.7727	2.7727	2.5417	2.1087	2.1087	1.4657	1.1773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	109.904	H1	N3	C6	112.505
H2	N3	C6	112.505	N3	C6	H4	108.720
N3	C6	H5	108.720	N3	C6	C9	114.438
H4	C6	H5	107.991	H4	C6	C9	108.397
H5	C6	C9	108.397	C6	C9	H7	108.779
C6	C9	H8	108.779	C6	C9	C11	112.467
H7	C9	H8	107.851	H7	C9	C11	109.427
H8	C9	C11	109.427	C9	C11	N10	177.570

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

using model chemistry: BLYP/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	0.255
2	H	0.255
3	N	-0.598
4	H	0.209
5	H	0.209
6	C	-0.197
7	H	0.222
8	H	0.222
9	C	-0.441
10	N	-0.466
11	C	0.332

	x	y	z	Total
	3.598	1.388	0.000	3.857
CHELPG
AIM
ESP

<r²>	156.238
(<r²>)^1/2	12.500

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

using model chemistry: BLYP/3-21G*

States and conformations

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