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	hartrees
Energy at 0K	-227.346862
Energy at 298.15K	-227.353959
Nuclear repulsion energy	154.773905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3345	0.02
2	A'	3103	2943	24.88
3	A'	3079	2919	4.16
4	A'	2397	2273	13.94
5	A'	1712	1624	28.13
6	A'	1525	1446	4.72
7	A'	1496	1419	3.58
8	A'	1416	1343	15.70
9	A'	1319	1250	1.24
10	A'	1149	1089	11.59
11	A'	1030	977	53.27
12	A'	976	925	7.23
13	A'	847	803	225.23
14	A'	531	504	2.38
15	A'	380	360	7.75
16	A'	164	156	7.16
17	A"	3620	3433	0.56
18	A"	3156	2993	20.43
19	A"	3122	2960	0.73
20	A"	1413	1340	0.20
21	A"	1326	1257	0.38
22	A"	1178	1117	0.06
23	A"	983	933	0.85
24	A"	768	728	2.69
25	A"	399	378	0.02
26	A"	323	306	54.73
27	A"	107	102	1.83

Atom	x (Å)	y (Å)	z (Å)
H1	2.538	-0.050	0.817
H2	2.538	-0.050	-0.817
N3	2.219	-0.561	0.000
H4	0.483	-1.280	0.877
H5	0.483	-1.280	-0.877
C6	0.779	-0.696	0.000
H7	0.274	1.232	0.881
H8	0.274	1.232	-0.881
C9	0.000	0.640	0.000
N10	-2.589	0.255	0.000
C11	-1.446	0.446	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6338	1.0150	2.3950	2.9327	2.0439	2.6026	3.1068	2.7537	5.2000	4.0966
H2	1.6338		1.0150	2.9327	2.3950	2.0439	3.1068	2.6026	2.7537	5.2000	4.0966
N3	1.0150	1.0150		2.0730	2.0730	1.4463	2.7886	2.7886	2.5231	4.8766	3.8009
H4	2.3950	2.9327	2.0730		1.7532	1.0938	2.5204	3.0727	2.1647	3.5443	2.7331
H5	2.9327	2.3950	2.0730	1.7532		1.0938	3.0727	2.5204	2.1647	3.5443	2.7331
C6	2.0439	2.0439	1.4463	1.0938	1.0938		2.1793	2.1793	1.5465	3.4996	2.5012
H7	2.6026	3.1068	2.7886	2.5204	3.0727	2.1793		1.7618	1.0962	3.1500	2.0856
H8	3.1068	2.6026	2.7886	3.0727	2.5204	2.1793	1.7618		1.0962	3.1500	2.0856
C9	2.7537	2.7537	2.5231	2.1647	2.1647	1.5465	1.0962	1.0962		2.6171	1.4588
N10	5.2000	5.2000	4.8766	3.5443	3.5443	3.4996	3.1500	3.1500	2.6171		1.1587
C11	4.0966	4.0966	3.8009	2.7331	2.7331	2.5012	2.0856	2.0856	1.4588	1.1587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.188	H1	N3	C6	111.074
H2	N3	C6	111.074	N3	C6	H4	108.604
N3	C6	H5	108.604	N3	C6	C9	114.893
H4	C6	H5	106.536	H4	C6	C9	108.941
H5	C6	C9	108.941	C6	C9	H7	109.940
C6	C9	H8	109.940	C6	C9	C11	112.635
H7	C9	H8	106.951	H7	C9	C11	108.600
H8	C9	C11	108.600	C9	C11	N10	178.122

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

using model chemistry: mPW1PW91/6-31G*

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	0.322
2	H	0.322
3	N	-0.737
4	H	0.200
5	H	0.200
6	C	-0.201
7	H	0.217
8	H	0.217
9	C	-0.420
10	N	-0.483
11	C	0.363

	x	y	z	Total
	3.659	1.634	0.000	4.008
CHELPG
AIM
ESP

<r²>	151.959
(<r²>)^1/2	12.327

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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