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	hartrees
Energy at 0K	-249.210350
Energy at 298.15K	-249.219879
HF Energy	-249.210350
Nuclear repulsion energy	226.821366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3119	2954	20.83
2	A₁	3044	2883	8.58
3	A₁	2375	2250	3.58
4	A₁	1573	1490	19.62
5	A₁	1482	1404	4.21
6	A₁	1311	1241	19.03
7	A₁	909	861	1.09
8	A₁	701	664	1.70
9	A₁	388	367	1.30
10	A₂	3124	2959	0.00
11	A₂	1540	1459	0.00
12	A₂	1009	955	0.00
13	A₂	200	189	0.00
14	E	3126	2961	13.96
14	E	3126	2961	13.96
15	E	3114	2950	2.72
15	E	3114	2950	2.62
16	E	3040	2880	8.61
16	E	3040	2880	8.60
17	E	1564	1481	10.80
17	E	1564	1481	10.82
18	E	1541	1460	0.99
18	E	1541	1460	1.01
19	E	1451	1375	14.53
19	E	1451	1375	14.48
20	E	1267	1200	6.94
20	E	1267	1200	6.92
21	E	1091	1033	0.06
21	E	1091	1033	0.07
22	E	970	919	1.89
22	E	970	919	1.95
23	E	630	597	0.22
23	E	630	597	0.21
24	E	365	346	0.03
24	E	365	346	0.03
25	E	264	250	0.33
25	E	264	250	0.33
26	E	203	193	2.36
26	E	203	192	2.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.273
C2	0.000	0.000	1.196
C3	0.000	1.462	-0.773
C4	1.266	-0.731	-0.773
C5	-1.266	-0.731	-0.773
N6	0.000	0.000	2.358
H7	0.000	1.460	-1.868
H8	1.264	-0.730	-1.868
H9	-1.264	-0.730	-1.868
H10	-0.891	1.988	-0.419
H11	0.891	1.988	-0.419
H12	2.168	-0.223	-0.419
H13	1.277	-1.766	-0.419
H14	-1.277	-1.766	-0.419
H15	-2.168	-0.223	-0.419

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4689	1.5450	1.5450	1.5450	2.6306	2.1624	2.1624	2.1624	2.1838	2.1838	2.1838	2.1838	2.1838	2.1838
C2	1.4689		2.4525	2.4525	2.4525	1.1617	3.3942	3.3942	3.3942	2.7122	2.7122	2.7122	2.7122	2.7122	2.7122
C3	1.5450	2.4525		2.5316	2.5316	3.4555	1.0949	2.7567	2.7567	1.0940	1.0940	2.7678	3.4888	3.4888	2.7678
C4	1.5450	2.4525	2.5316		2.5316	3.4555	2.7567	1.0949	2.7567	3.4888	2.7678	1.0940	1.0940	2.7678	3.4888
C5	1.5450	2.4525	2.5316	2.5316		3.4555	2.7567	2.7567	1.0949	2.7678	3.4888	3.4888	2.7678	1.0940	1.0940
N6	2.6306	1.1617	3.4555	3.4555	3.4555		4.4710	4.4710	4.4710	3.5296	3.5296	3.5296	3.5296	3.5296	3.5296
H7	2.1624	3.3942	1.0949	2.7567	2.7567	4.4710		2.5282	2.5282	1.7815	1.7815	3.1030	3.7595	3.7595	3.1030
H8	2.1624	3.3942	2.7567	1.0949	2.7567	4.4710	2.5282		2.5282	3.7595	3.1030	1.7815	1.7815	3.1030	3.7595
H9	2.1624	3.3942	2.7567	2.7567	1.0949	4.4710	2.5282	2.5282		3.1030	3.7595	3.7595	3.1030	1.7815	1.7815
H10	2.1838	2.7122	1.0940	3.4888	2.7678	3.5296	1.7815	3.7595	3.1030		1.7819	3.7740	4.3351	3.7740	2.5532
H11	2.1838	2.7122	1.0940	2.7678	3.4888	3.5296	1.7815	3.1030	3.7595	1.7819		2.5532	3.7740	4.3351	3.7740
H12	2.1838	2.7122	2.7678	1.0940	3.4888	3.5296	3.1030	1.7815	3.7595	3.7740	2.5532		1.7819	3.7740	4.3351
H13	2.1838	2.7122	3.4888	1.0940	2.7678	3.5296	3.7595	1.7815	3.1030	4.3351	3.7740	1.7819		2.5532	3.7740
H14	2.1838	2.7122	3.4888	2.7678	1.0940	3.5296	3.7595	3.1030	1.7815	3.7740	4.3351	3.7740	2.5532		1.7819
H15	2.1838	2.7122	2.7678	3.4888	1.0940	3.5296	3.1030	3.7595	1.7815	2.5532	3.7740	4.3351	3.7740	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.804
C1	C3	H10	110.527	C1	C3	H11	110.527
C1	C4	H8	108.804	C1	C4	H12	110.527
C1	C4	H13	110.527	C1	C5	H9	108.804
C1	C5	H14	110.527	C1	C5	H15	110.527
C2	C1	C3	108.906	C2	C1	C4	108.906
C2	C1	C5	108.906	C3	C1	C4	110.031
C3	C1	C5	110.031	C4	C1	C5	110.031
H7	C3	H10	108.951	H7	C3	H11	108.951
H8	C4	H12	108.951	H8	C4	H13	108.951
H9	C5	H14	108.951	H9	C5	H15	108.951
H10	C3	H11	109.047	H12	C4	H13	109.047
H14	C5	H15	109.047

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: M06-2X/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	C	-0.331
2	C	0.377
3	C	-0.490
4	C	-0.490
5	C	-0.490
6	N	-0.455
7	H	0.202
8	H	0.202
9	H	0.202
10	H	0.212
11	H	0.212
12	H	0.212
13	H	0.212
14	H	0.212
15	H	0.212

	x	y	z
x	6.752	0.000	0.000
y	0.000	6.744	0.001
z	0.000	0.001	8.761

<r²>	168.608
(<r²>)^1/2	12.985

All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)