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	hartrees
Energy at 0K	-250.660089
Energy at 298.15K	-250.669522
Nuclear repulsion energy	227.213323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3023	38.97
2	A₁	3067	2939	14.43
3	A₁	2359	2261	14.07
4	A₁	1505	1443	11.83
5	A₁	1421	1362	1.98
6	A₁	1274	1221	16.55
7	A₁	898	860	1.08
8	A₁	705	675	1.11
9	A₁	380	364	0.60
10	A₂	3158	3026	0.00
11	A₂	1458	1397	0.00
12	A₂	964	924	0.00
13	A₂	206	198	0.00
14	E	3161	3030	25.56
14	E	3161	3030	25.56
15	E	3150	3018	3.25
15	E	3150	3018	3.25
16	E	3062	2935	16.35
16	E	3062	2935	16.35
17	E	1485	1423	8.32
17	E	1485	1423	8.31
18	E	1469	1408	0.33
18	E	1469	1408	0.33
19	E	1388	1330	9.00
19	E	1388	1330	8.99
20	E	1242	1190	4.47
20	E	1242	1190	4.47
21	E	1050	1006	0.02
21	E	1050	1006	0.02
22	E	951	911	1.29
22	E	951	911	1.29
23	E	586	562	0.01
23	E	586	562	0.01
24	E	361	346	0.26
24	E	361	346	0.26
25	E	273	262	0.12
25	E	273	262	0.11
26	E	185	178	4.07
26	E	185	178	4.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.192
C3	0.000	1.457	-0.769
C4	1.262	-0.728	-0.769
C5	-1.262	-0.728	-0.769
N6	0.000	0.000	2.351
H7	0.000	1.471	-1.866
H8	1.274	-0.736	-1.866
H9	-1.274	-0.736	-1.866
H10	-0.888	1.992	-0.415
H11	0.888	1.992	-0.415
H12	2.169	-0.227	-0.415
H13	1.281	-1.765	-0.415
H14	-1.281	-1.765	-0.415
H15	-2.169	-0.227	-0.415

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4733	1.5362	1.5362	1.5362	2.6327	2.1621	2.1621	2.1621	2.1850	2.1850	2.1850	2.1850	2.1850	2.1850
C2	1.4733		2.4427	2.4427	2.4427	1.1595	3.3932	3.3932	3.3932	2.7089	2.7089	2.7089	2.7089	2.7089	2.7089
C3	1.5362	2.4427		2.5234	2.5234	3.4435	1.0970	2.7629	2.7629	1.0957	1.0957	2.7684	3.4853	3.4853	2.7684
C4	1.5362	2.4427	2.5234		2.5234	3.4435	2.7629	1.0970	2.7629	3.4853	2.7684	1.0957	1.0957	2.7684	3.4853
C5	1.5362	2.4427	2.5234	2.5234		3.4435	2.7629	2.7629	1.0970	2.7684	3.4853	3.4853	2.7684	1.0957	1.0957
N6	2.6327	1.1595	3.4435	3.4435	3.4435		4.4663	4.4663	4.4663	3.5226	3.5226	3.5226	3.5226	3.5226	3.5226
H7	2.1621	3.3932	1.0970	2.7629	2.7629	4.4663		2.5482	2.5482	1.7791	1.7791	3.1133	3.7709	3.7709	3.1133
H8	2.1621	3.3932	2.7629	1.0970	2.7629	4.4663	2.5482		2.5482	3.7709	3.1133	1.7791	1.7791	3.1133	3.7709
H9	2.1621	3.3932	2.7629	2.7629	1.0970	4.4663	2.5482	2.5482		3.1133	3.7709	3.7709	3.1133	1.7791	1.7791
H10	2.1850	2.7089	1.0957	3.4853	2.7684	3.5226	1.7791	3.7709	3.1133		1.7767	3.7775	4.3382	3.7775	2.5615
H11	2.1850	2.7089	1.0957	2.7684	3.4853	3.5226	1.7791	3.1133	3.7709	1.7767		2.5615	3.7775	4.3382	3.7775
H12	2.1850	2.7089	2.7684	1.0957	3.4853	3.5226	3.1133	1.7791	3.7709	3.7775	2.5615		1.7767	3.7775	4.3382
H13	2.1850	2.7089	3.4853	1.0957	2.7684	3.5226	3.7709	1.7791	3.1133	4.3382	3.7775	1.7767		2.5615	3.7775
H14	2.1850	2.7089	3.4853	2.7684	1.0957	3.5226	3.7709	3.1133	1.7791	3.7775	4.3382	3.7775	2.5615		1.7767
H15	2.1850	2.7089	2.7684	3.4853	1.0957	3.5226	3.1133	3.7709	1.7791	2.5615	3.7775	4.3382	3.7775	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.249
C1	C3	H10	111.130	C1	C3	H11	111.130
C1	C4	H8	109.249	C1	C4	H12	111.130
C1	C4	H13	111.130	C1	C5	H9	109.249
C1	C5	H14	111.130	C1	C5	H15	111.130
C2	C1	C3	108.499	C2	C1	C4	108.499
C2	C1	C5	108.499	C3	C1	C4	110.426
C3	C1	C5	110.426	C4	C1	C5	110.426
H7	C3	H10	108.458	H7	C3	H11	108.458
H8	C4	H12	108.457	H8	C4	H13	108.458
H9	C5	H14	108.458	H9	C5	H15	108.457
H10	C3	H11	108.339	H12	C4	H13	108.339
H14	C5	H15	108.339

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-1.932
2	C	-0.321
3	C	1.109
4	C	1.109
5	C	1.109
6	N	-0.262
7	H	-0.083
8	H	-0.083
9	H	-0.083
10	H	-0.093
11	H	-0.093
12	H	-0.093
13	H	-0.093
14	H	-0.093
15	H	-0.093

<r²>	168.325
(<r²>)^1/2	12.974

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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