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	hartrees
Energy at 0K	-211.465276
Energy at 298.15K	-211.472534
HF Energy	-211.465276
Nuclear repulsion energy	159.239810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3013	20.03
2	A'	3108	3007	33.52
3	A'	3041	2942	16.87
4	A'	3026	2928	2.83
5	A'	2344	2268	12.42
6	A'	1512	1463	9.75
7	A'	1502	1453	8.72
8	A'	1427	1381	2.38
9	A'	1353	1309	6.29
10	A'	1195	1156	3.08
11	A'	1131	1094	4.01
12	A'	923	893	0.54
13	A'	768	743	0.57
14	A'	554	536	1.24
15	A'	353	342	0.27
16	A'	282	273	1.25
17	A'	219	212	2.14
18	A"	3113	3011	13.30
19	A"	3103	3003	0.14
20	A"	3038	2939	15.39
21	A"	1491	1443	2.54
22	A"	1490	1442	1.62
23	A"	1406	1361	3.48
24	A"	1324	1281	0.39
25	A"	1123	1087	2.88
26	A"	972	940	0.02
27	A"	943	912	1.66
28	A"	577	558	0.00
29	A"	222	215	0.02
30	A"	190	184	5.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.398	-2.174	0.000
C2	0.027	-1.085	0.000
C3	-0.434	0.307	0.000
C4	0.027	1.028	1.277
C5	0.027	1.028	-1.277
H6	-1.527	0.267	0.000
H7	-0.368	2.044	1.286
H8	-0.322	0.513	2.170
H9	1.115	1.083	1.317
H10	-0.368	2.044	-1.286
H11	-0.322	0.513	-2.170
H12	1.115	1.083	-1.317

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1504	2.6170	3.4670	3.4670	3.1084	4.4755	3.5281	3.5855	4.4755	3.5281	3.5855
C2	1.1504		1.4666	2.4687	2.4687	2.0597	3.4057	2.7174	2.7599	3.4057	2.7174	2.7599
C3	2.6170	1.4666		1.5368	1.5368	1.0936	2.1618	2.1826	2.1760	2.1618	2.1826	2.1760
C4	3.4670	2.4687	1.5368		2.5530	2.1503	1.0900	1.0888	1.0899	2.7849	3.5022	2.8128
C5	3.4670	2.4687	1.5368	2.5530		2.1503	2.7849	3.5022	2.8128	1.0900	1.0888	1.0899
H6	3.1084	2.0597	1.0936	2.1503	2.1503		2.4805	2.4942	3.0625	2.4805	2.4942	3.0625
H7	4.4755	3.4057	2.1618	1.0900	2.7849	2.4805		1.7680	1.7677	2.5724	3.7802	3.1464
H8	3.5281	2.7174	2.1826	1.0888	3.5022	2.4942	1.7680		1.7657	3.7802	4.3400	3.8142
H9	3.5855	2.7599	2.1760	1.0899	2.8128	3.0625	1.7677	1.7657		3.1464	3.8142	2.6337
H10	4.4755	3.4057	2.1618	2.7849	1.0900	2.4805	2.5724	3.7802	3.1464		1.7680	1.7677
H11	3.5281	2.7174	2.1826	3.5022	1.0888	2.4942	3.7802	4.3400	3.8142	1.7680		1.7657
H12	3.5855	2.7599	2.1760	2.8128	1.0899	3.0625	3.1464	3.8142	2.6337	1.7677	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.526	C2	C3	C4	110.542
C2	C3	C5	110.542	C2	C3	H6	106.206
C3	C4	H7	109.598	C3	C4	H8	111.315
C3	C4	H9	110.723	C3	C5	H10	109.598
C3	C5	H11	111.315	C3	C5	H12	110.723
C4	C3	C5	112.330	C4	C3	H6	108.494
C5	C3	H6	108.494	H7	C4	H8	108.480
H7	C4	H9	108.371	H8	C4	H9	108.274
H10	C5	H11	108.480	H10	C5	H12	108.371
H11	C5	H12	108.274

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

using model chemistry: B3LYP/aug-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	-0.631
2	C	0.265
3	C	0.549
4	C	-0.760
5	C	-0.760
6	H	0.149
7	H	0.190
8	H	0.191
9	H	0.213
10	H	0.190
11	H	0.191
12	H	0.213

	x	y	z	Total
	-1.194	4.006	0.000	4.180
CHELPG
AIM
ESP

	x	y	z
x	6.880	-0.523	0.000
y	-0.523	9.506	0.000
z	0.000	0.000	7.765

<r²>	129.128
(<r²>)^1/2	11.363

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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