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	hartrees
Energy at 0K	-211.170903
Energy at 298.15K	-211.178017
HF Energy	-211.170903
Nuclear repulsion energy	158.599604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3040	17.15
2	A'	3054	3033	29.73
3	A'	2980	2959	15.99
4	A'	2957	2937	3.09
5	A'	2263	2247	8.76
6	A'	1460	1450	10.22
7	A'	1449	1439	8.99
8	A'	1370	1361	2.99
9	A'	1299	1290	4.58
10	A'	1155	1147	2.92
11	A'	1088	1080	3.77
12	A'	908	902	1.47
13	A'	757	751	0.30
14	A'	536	533	1.04
15	A'	340	337	0.14
16	A'	272	270	0.74
17	A'	209	208	1.68
18	A"	3060	3039	11.89
19	A"	3051	3030	0.04
20	A"	2978	2957	14.60
21	A"	1438	1428	2.07
22	A"	1435	1426	2.29
23	A"	1349	1340	4.74
24	A"	1270	1262	0.49
25	A"	1094	1086	3.16
26	A"	944	938	0.10
27	A"	907	901	2.10
28	A"	558	554	0.06
29	A"	218	216	0.01
30	A"	180	179	3.85

Atom	x (Å)	y (Å)	z (Å)
N1	0.406	-2.183	0.000
C2	0.026	-1.083	0.000
C3	-0.437	0.308	0.000
C4	0.026	1.030	1.278
C5	0.026	1.030	-1.278
H6	-1.539	0.267	0.000
H7	-0.370	2.055	1.287
H8	-0.326	0.513	2.179
H9	1.122	1.083	1.317
H10	-0.370	2.055	-1.287
H11	-0.326	0.513	-2.179
H12	1.122	1.083	-1.317

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1637	2.6292	3.4790	3.4790	3.1282	4.4961	3.5431	3.5940	4.4961	3.5431	3.5940
C2	1.1637		1.4655	2.4698	2.4698	2.0669	3.4142	2.7241	2.7622	3.4142	2.7241	2.7622
C3	2.6292	1.4655		1.5394	1.5394	1.1033	2.1706	2.1919	2.1832	2.1706	2.1919	2.1832
C4	3.4790	2.4698	1.5394		2.5562	2.1599	1.0983	1.0970	1.0982	2.7899	3.5136	2.8179
C5	3.4790	2.4698	1.5394	2.5562		2.1599	2.7899	3.5136	2.8179	1.0983	1.0970	1.0982
H6	3.1282	2.0669	1.1033	2.1599	2.1599		2.4932	2.5066	3.0795	2.4932	2.5066	3.0795
H7	4.4961	3.4142	2.1706	1.0983	2.7899	2.4932		1.7820	1.7810	2.5731	3.7936	3.1546
H8	3.5431	2.7241	2.1919	1.0970	3.5136	2.5066	1.7820		1.7787	3.7936	4.3589	3.8273
H9	3.5940	2.7622	2.1832	1.0982	2.8179	3.0795	1.7810	1.7787		3.1546	3.8273	2.6347
H10	4.4961	3.4142	2.1706	2.7899	1.0983	2.4932	2.5731	3.7936	3.1546		1.7820	1.7810
H11	3.5431	2.7241	2.1919	3.5136	1.0970	2.5066	3.7936	4.3589	3.8273	1.7820		1.7787
H12	3.5940	2.7622	2.1832	2.8179	1.0982	3.0795	3.1546	3.8273	2.6347	1.7810	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.342	C2	C3	C4	110.530
C2	C3	C5	110.530	C2	C3	H6	106.289
C3	C4	H7	109.623	C3	C4	H8	111.382
C3	C4	H9	110.621	C3	C5	H10	109.623
C3	C5	H11	111.382	C3	C5	H12	110.621
C4	C3	C5	112.253	C4	C3	H6	108.509
C5	C3	H6	108.509	H7	C4	H8	108.531
H7	C4	H9	108.361	H8	C4	H9	108.243
H10	C5	H11	108.531	H10	C5	H12	108.361
H11	C5	H12	108.243

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)

using model chemistry: PBEPBEultrafine/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	N	-0.063
2	C	-0.098
3	C	-0.047
4	C	-0.261
5	C	-0.261
6	H	0.113
7	H	0.095
8	H	0.110
9	H	0.104
10	H	0.095
11	H	0.110
12	H	0.104

	x	y	z	Total
	-1.145	3.830	0.000	3.998
CHELPG
AIM
ESP

	x	y	z
x	6.566	-0.585	0.000
y	-0.585	9.307	0.000
z	0.000	0.000	7.482

<r²>	129.573
(<r²>)^1/2	11.383

All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH(CH₃)CN (Propanenitrile, 2-methyl-)