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	hartrees
Energy at 0K	-250.493835
Energy at 298.15K	-250.503248
HF Energy	-250.493835
Nuclear repulsion energy	228.165613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3013	35.63
2	A₁	3056	2938	12.59
3	A₁	2368	2276	12.54
4	A₁	1515	1456	13.24
5	A₁	1427	1372	2.46
6	A₁	1279	1229	14.85
7	A₁	896	861	1.20
8	A₁	702	675	0.93
9	A₁	373	358	0.58
10	A₂	3138	3016	0.00
11	A₂	1469	1412	0.00
12	A₂	968	930	0.00
13	A₂	212	204	0.00
14	E	3141	3018	23.80
14	E	3141	3018	23.81
15	E	3131	3009	2.73
15	E	3131	3009	2.73
16	E	3052	2933	14.75
16	E	3052	2933	14.75
17	E	1495	1437	8.67
17	E	1495	1437	8.67
18	E	1480	1423	0.54
18	E	1480	1423	0.54
19	E	1394	1340	9.48
19	E	1394	1340	9.47
20	E	1241	1193	4.90
20	E	1241	1193	4.90
21	E	1053	1012	0.04
21	E	1053	1012	0.04
22	E	950	913	1.34
22	E	950	913	1.34
23	E	591	568	0.01
23	E	591	568	0.01
24	E	354	340	0.23
24	E	354	340	0.23
25	E	269	259	0.11
25	E	269	259	0.11
26	E	185	178	3.78
26	E	185	178	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.277
C2	0.000	0.000	1.189
C3	0.000	1.452	-0.766
C4	1.258	-0.726	-0.766
C5	-1.258	-0.726	-0.766
N6	0.000	0.000	2.339
H7	0.000	1.466	-1.857
H8	1.269	-0.733	-1.857
H9	-1.269	-0.733	-1.857
H10	-0.884	1.985	-0.414
H11	0.884	1.985	-0.414
H12	2.161	-0.227	-0.414
H13	1.277	-1.758	-0.414
H14	-1.277	-1.758	-0.414
H15	-2.161	-0.227	-0.414

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4660	1.5323	1.5323	1.5323	2.6161	2.1552	2.1552	2.1552	2.1771	2.1771	2.1771	2.1771	2.1771	2.1771
C2	1.4660		2.4351	2.4351	2.4351	1.1502	3.3803	3.3803	3.3803	2.7000	2.7000	2.7000	2.7000	2.7000	2.7000
C3	1.5323	2.4351		2.5154	2.5154	3.4276	1.0915	2.7527	2.7527	1.0903	1.0903	2.7593	3.4727	3.4727	2.7593
C4	1.5323	2.4351	2.5154		2.5154	3.4276	2.7527	1.0915	2.7527	3.4727	2.7593	1.0903	1.0903	2.7593	3.4727
C5	1.5323	2.4351	2.5154	2.5154		3.4276	2.7527	2.7527	1.0915	2.7593	3.4727	3.4727	2.7593	1.0903	1.0903
N6	2.6161	1.1502	3.4276	3.4276	3.4276		4.4448	4.4448	4.4448	3.5071	3.5071	3.5071	3.5071	3.5071	3.5071
H7	2.1552	3.3803	1.0915	2.7527	2.7527	4.4448		2.5386	2.5386	1.7703	1.7703	3.1013	3.7557	3.7557	3.1013
H8	2.1552	3.3803	2.7527	1.0915	2.7527	4.4448	2.5386		2.5386	3.7557	3.1013	1.7703	1.7703	3.1013	3.7557
H9	2.1552	3.3803	2.7527	2.7527	1.0915	4.4448	2.5386	2.5386		3.1013	3.7557	3.7557	3.1013	1.7703	1.7703
H10	2.1771	2.7000	1.0903	3.4727	2.7593	3.5071	1.7703	3.7557	3.1013		1.7676	3.7635	4.3219	3.7635	2.5543
H11	2.1771	2.7000	1.0903	2.7593	3.4727	3.5071	1.7703	3.1013	3.7557	1.7676		2.5543	3.7635	4.3219	3.7635
H12	2.1771	2.7000	2.7593	1.0903	3.4727	3.5071	3.1013	1.7703	3.7557	3.7635	2.5543		1.7676	3.7635	4.3219
H13	2.1771	2.7000	3.4727	1.0903	2.7593	3.5071	3.7557	1.7703	3.1013	4.3219	3.7635	1.7676		2.5543	3.7635
H14	2.1771	2.7000	3.4727	2.7593	1.0903	3.5071	3.7557	3.1013	1.7703	3.7635	4.3219	3.7635	2.5543		1.7676
H15	2.1771	2.7000	2.7593	3.4727	1.0903	3.5071	3.1013	3.7557	1.7703	2.5543	3.7635	4.3219	3.7635	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.299
C1	C3	H10	111.112	C1	C3	H11	111.112
C1	C4	H8	109.299	C1	C4	H12	111.112
C1	C4	H13	111.112	C1	C5	H9	109.299
C1	C5	H14	111.112	C1	C5	H15	111.112
C2	C1	C3	108.595	C2	C1	C4	108.595
C2	C1	C5	108.595	C3	C1	C4	110.333
C3	C1	C5	110.333	C4	C1	C5	110.333
H7	C3	H10	108.463	H7	C3	H11	108.463
H8	C4	H12	108.463	H8	C4	H13	108.463
H9	C5	H14	108.463	H9	C5	H15	108.463
H10	C3	H11	108.315	H12	C4	H13	108.315
H14	C5	H15	108.315

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.003
2	C	-0.077
3	C	-0.263
4	C	-0.263
5	C	-0.263
6	N	-0.090
7	H	0.098
8	H	0.098
9	H	0.098
10	H	0.110
11	H	0.110
12	H	0.110
13	H	0.110
14	H	0.110
15	H	0.110

	x	y	z
x	8.580	0.000	0.000
y	0.000	8.579	-0.000
z	0.000	-0.000	10.418

<r²>	167.024
(<r²>)^1/2	12.924

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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