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	hartrees
Energy at 0K	-227.412547
Energy at 298.15K	-227.419649
Nuclear repulsion energy	155.139726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3389	0.35
2	A'	3079	2946	26.66
3	A'	3061	2929	2.56
4	A'	2386	2283	14.52
5	A'	1674	1602	29.41
6	A'	1500	1435	5.02
7	A'	1466	1403	4.05
8	A'	1397	1337	15.84
9	A'	1301	1244	0.68
10	A'	1136	1087	15.63
11	A'	1022	978	40.62
12	A'	971	929	6.59
13	A'	816	781	218.26
14	A'	534	511	2.13
15	A'	379	363	7.50
16	A'	165	158	6.85
17	A"	3627	3470	1.19
18	A"	3129	2993	21.14
19	A"	3100	2966	0.01
20	A"	1397	1337	0.18
21	A"	1311	1254	0.46
22	A"	1163	1113	0.01
23	A"	973	931	0.49
24	A"	762	729	2.26
25	A"	398	381	0.00
26	A"	315	302	45.34
27	A"	105	100	1.96

Atom	x (Å)	y (Å)	z (Å)
H1	2.539	-0.067	0.817
H2	2.539	-0.067	-0.817
N3	2.213	-0.568	0.000
H4	0.474	-1.281	0.875
H5	0.474	-1.281	-0.875
C6	0.774	-0.700	0.000
H7	0.274	1.227	0.880
H8	0.274	1.227	-0.880
C9	0.000	0.637	0.000
N10	-2.579	0.269	0.000
C11	-1.442	0.452	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6333	1.0122	2.3963	2.9325	2.0453	2.6095	3.1118	2.7586	5.1937	4.0973
H2	1.6333		1.0122	2.9325	2.3963	2.0453	3.1118	2.6095	2.7586	5.1937	4.0973
N3	1.0122	1.0122		2.0732	2.0732	1.4454	2.7854	2.7854	2.5202	4.8648	3.7953
H4	2.3963	2.9325	2.0732		1.7492	1.0922	2.5163	3.0675	2.1608	3.5336	2.7276
H5	2.9325	2.3963	2.0732	1.7492		1.0922	3.0675	2.5163	2.1608	3.5336	2.7276
C6	2.0453	2.0453	1.4454	1.0922	1.0922		2.1763	2.1763	1.5445	3.4898	2.4974
H7	2.6095	3.1118	2.7854	2.5163	3.0675	2.1763		1.7595	1.0942	3.1358	2.0788
H8	3.1118	2.6095	2.7854	3.0675	2.5163	2.1763	1.7595		1.0942	3.1358	2.0788
C9	2.7586	2.7586	2.5202	2.1608	2.1608	1.5445	1.0942	1.0942		2.6052	1.4543
N10	5.1937	5.1937	4.8648	3.5336	3.5336	3.4898	3.1358	3.1358	2.6052		1.1513
C11	4.0973	4.0973	3.7953	2.7276	2.7276	2.4974	2.0788	2.0788	1.4543	1.1513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	107.579	H1	N3	C6	111.443
H2	N3	C6	111.443	N3	C6	H4	108.771
N3	C6	H5	108.771	N3	C6	C9	114.854
H4	C6	H5	106.399	H4	C6	C9	108.858
H5	C6	C9	108.858	C6	C9	H7	109.955
C6	C9	H8	109.955	C6	C9	C11	112.738
H7	C9	H8	107.029	H7	C9	C11	108.492
H8	C9	C11	108.492	C9	C11	N10	178.172

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

using model chemistry: mPW1PW91/6-311G**

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
1	H	0.199
2	H	0.199
3	N	-0.462
4	H	0.152
5	H	0.152
6	C	-0.127
7	H	0.163
8	H	0.163
9	C	-0.240
10	N	-0.280
11	C	0.082

	x	y	z	Total
	3.771	1.471	0.000	4.047
CHELPG
AIM
ESP

	x	y	z
x	8.837	0.022	0.000
y	0.022	5.400	0.000
z	0.000	0.000	5.211

<r²>	151.600
(<r²>)^1/2	12.313

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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