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	hartrees
Energy at 0K	-210.014305
Energy at 298.15K	-210.021873
HF Energy	-210.014305
Nuclear repulsion energy	159.425064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	2976	34.04
2	A'	3273	2972	51.17
3	A'	3211	2916	4.52
4	A'	3191	2897	20.55
5	A'	2596	2357	15.28
6	A'	1608	1460	8.43
7	A'	1597	1450	7.36
8	A'	1535	1393	2.45
9	A'	1464	1330	11.01
10	A'	1287	1168	3.63
11	A'	1215	1103	5.54
12	A'	990	899	0.46
13	A'	814	740	3.06
14	A'	598	543	1.58
15	A'	379	344	0.34
16	A'	313	284	1.55
17	A'	243	220	2.39
18	A"	3275	2974	18.24
19	A"	3266	2966	0.35
20	A"	3187	2893	24.05
21	A"	1587	1441	3.00
22	A"	1585	1439	0.33
23	A"	1515	1376	1.53
24	A"	1442	1309	0.46
25	A"	1221	1109	2.12
26	A"	1042	946	0.36
27	A"	1007	914	1.41
28	A"	626	569	0.01
29	A"	242	220	0.03
30	A"	210	190	5.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.393	-2.168	0.000
C2	0.029	-1.091	0.000
C3	-0.435	0.314	0.000
C4	0.029	1.026	1.275
C5	0.029	1.026	-1.275
H6	-1.527	0.269	0.000
H7	-0.362	2.045	1.289
H8	-0.326	0.509	2.167
H9	1.118	1.075	1.319
H10	-0.362	2.045	-1.289
H11	-0.326	0.509	-2.167
H12	1.118	1.075	-1.319

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1372	2.6171	3.4591	3.4591	3.1027	4.4703	3.5193	3.5751	4.4703	3.5193	3.5751
C2	1.1372		1.4800	2.4719	2.4719	2.0663	3.4131	2.7176	2.7598	3.4131	2.7176	2.7598
C3	2.6171	1.4800		1.5327	1.5327	1.0923	2.1592	2.1787	2.1751	2.1592	2.1787	2.1751
C4	3.4591	2.4719	1.5327		2.5506	2.1494	1.0912	1.0903	1.0914	2.7865	3.4992	2.8139
C5	3.4591	2.4719	1.5327	2.5506		2.1494	2.7865	3.4992	2.8139	1.0912	1.0903	1.0914
H6	3.1027	2.0663	1.0923	2.1494	2.1494		2.4843	2.4891	3.0633	2.4843	2.4891	3.0633
H7	4.4703	3.4131	2.1592	1.0912	2.7865	2.4843		1.7695	1.7703	2.5772	3.7818	3.1513
H8	3.5193	2.7176	2.1787	1.0903	3.4992	2.4891	1.7695		1.7682	3.7818	4.3345	3.8155
H9	3.5751	2.7598	2.1751	1.0914	2.8139	3.0633	1.7703	1.7682		3.1513	3.8155	2.6373
H10	4.4703	3.4131	2.1592	2.7865	1.0912	2.4843	2.5772	3.7818	3.1513		1.7695	1.7703
H11	3.5193	2.7176	2.1787	3.4992	1.0903	2.4891	3.7818	4.3345	3.8155	1.7695		1.7682
H12	3.5751	2.7598	2.1751	2.8139	1.0914	3.0633	3.1513	3.8155	2.6373	1.7703	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.589	C2	C3	C4	110.256
C2	C3	C5	110.256	C2	C3	H6	105.909
C3	C4	H7	109.600	C3	C4	H8	111.206
C3	C4	H9	110.851	C3	C5	H10	109.600
C3	C5	H11	111.206	C3	C5	H12	110.851
C4	C3	C5	112.627	C4	C3	H6	108.773
C5	C3	H6	108.773	H7	C4	H8	108.413
H7	C4	H9	108.406	H8	C4	H9	108.285
H10	C5	H11	108.413	H10	C5	H12	108.406
H11	C5	H12	108.285

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

using model chemistry: HF/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	N	-0.172
2	C	-0.008
3	C	-0.200
4	C	0.011
5	C	0.011
6	H	0.071
7	H	0.041
8	H	0.053
9	H	0.049
10	H	0.041
11	H	0.053
12	H	0.049

	x	y	z	Total
	-1.171	3.976	0.000	4.145
CHELPG
AIM
ESP

	x	y	z
x	5.591	-0.532	0.000
y	-0.532	7.796	0.000
z	0.000	0.000	6.200

<r²>	128.790
(<r²>)^1/2	11.349

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

using model chemistry: HF/cc-pVDZ

States and conformations

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