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	hartrees
Energy at 0K	-211.301849
Energy at 298.15K	-211.309011
HF Energy	-211.301849
Nuclear repulsion energy	158.507049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3031	30.13
2	A'	3069	3025	49.15
3	A'	2992	2949	22.10
4	A'	2976	2933	6.48
5	A'	2274	2241	7.56
6	A'	1487	1465	9.99
7	A'	1475	1454	8.20
8	A'	1395	1375	2.37
9	A'	1321	1302	5.24
10	A'	1167	1151	3.19
11	A'	1105	1090	4.01
12	A'	907	894	0.84
13	A'	756	746	0.39
14	A'	543	535	0.98
15	A'	350	345	0.15
16	A'	278	274	0.75
17	A'	212	209	1.75
18	A"	3073	3029	19.11
19	A"	3064	3020	0.46
20	A"	2989	2946	22.19
21	A"	1465	1444	2.18
22	A"	1462	1441	1.89
23	A"	1373	1353	2.91
24	A"	1291	1273	0.68
25	A"	1097	1082	3.00
26	A"	951	937	0.00
27	A"	924	911	1.85
28	A"	564	556	0.09
29	A"	219	215	0.02
30	A"	182	180	4.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.415	-2.181	0.000
C2	0.025	-1.085	0.000
C3	-0.442	0.306	0.000
C4	0.025	1.031	1.281
C5	0.025	1.031	-1.281
H6	-1.542	0.268	0.000
H7	-0.372	2.053	1.288
H8	-0.326	0.513	2.180
H9	1.119	1.082	1.315
H10	-0.372	2.053	-1.288
H11	-0.326	0.513	-2.180
H12	1.119	1.082	-1.315

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1627	2.6304	3.4797	3.4797	3.1346	4.4949	3.5436	3.5873	4.4949	3.5436	3.5873
C2	1.1627		1.4678	2.4740	2.4740	2.0701	3.4158	2.7258	2.7613	3.4158	2.7258	2.7613
C3	2.6304	1.4678		1.5439	1.5439	1.1004	2.1717	2.1926	2.1833	2.1717	2.1926	2.1833
C4	3.4797	2.4740	1.5439		2.5615	2.1624	1.0962	1.0950	1.0960	2.7929	3.5165	2.8174
C5	3.4797	2.4740	1.5439	2.5615		2.1624	2.7929	3.5165	2.8174	1.0962	1.0950	1.0960
H6	3.1346	2.0701	1.1004	2.1624	2.1624		2.4930	2.5081	3.0774	2.4930	2.5081	3.0774
H7	4.4949	3.4158	2.1717	1.0962	2.7929	2.4930		1.7802	1.7792	2.5760	3.7946	3.1528
H8	3.5436	2.7258	2.1926	1.0950	3.5165	2.5081	1.7802		1.7769	3.7946	4.3595	3.8240
H9	3.5873	2.7613	2.1833	1.0960	2.8174	3.0774	1.7792	1.7769		3.1528	3.8240	2.6300
H10	4.4949	3.4158	2.1717	2.7929	1.0962	2.4930	2.5760	3.7946	3.1528		1.7802	1.7792
H11	3.5436	2.7258	2.1926	3.5165	1.0950	2.5081	3.7946	4.3595	3.8240	1.7802		1.7769
H12	3.5873	2.7613	2.1833	2.8174	1.0960	3.0774	3.1528	3.8240	2.6300	1.7792	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.253	C2	C3	C4	110.372
C2	C3	C5	110.372	C2	C3	H6	106.263
C3	C4	H7	109.605	C3	C4	H8	111.422
C3	C4	H9	110.529	C3	C5	H10	109.605
C3	C5	H11	111.422	C3	C5	H12	110.529
C4	C3	C5	112.365	C4	C3	H6	108.625
C5	C3	H6	108.625	H7	C4	H8	108.519
H7	C4	H9	108.390	H8	C4	H9	108.300
H10	C5	H11	108.519	H10	C5	H12	108.390
H11	C5	H12	108.300

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

using model chemistry: B97D3/6-311G**

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	N	-0.253
2	C	0.095
3	C	-0.201
4	C	-0.272
5	C	-0.272
6	H	0.158
7	H	0.117
8	H	0.130
9	H	0.126
10	H	0.117
11	H	0.130
12	H	0.126

	x	y	z	Total
	-1.148	3.783	0.000	3.953
CHELPG
AIM
ESP

	x	y	z
x	6.116	-0.652	0.000
y	-0.652	8.815	0.000
z	0.000	0.000	6.916

<r²>	129.565
(<r²>)^1/2	11.383

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

using model chemistry: B97D3/6-311G**

States and conformations

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