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	hartrees
Energy at 0K	-157.057496
Energy at 298.15K	-157.065460
HF Energy	-157.057496
Nuclear repulsion energy	117.342424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3104	17.03
2	A	3149	3021	3.44
3	A	3136	3009	37.60
4	A	3130	3003	30.43
5	A	3123	2996	27.84
6	A	3082	2957	7.53
7	A	3047	2924	30.34
8	A	3034	2911	25.70
9	A	1731	1660	11.92
10	A	1502	1441	7.14
11	A	1493	1432	7.95
12	A	1477	1417	5.00
13	A	1448	1389	2.87
14	A	1403	1346	3.60
15	A	1343	1288	1.07
16	A	1314	1261	0.97
17	A	1289	1237	0.07
18	A	1200	1151	0.40
19	A	1096	1051	4.00
20	A	1048	1006	3.79
21	A	1033	991	10.49
22	A	984	944	3.57
23	A	946	907	47.59
24	A	869	834	2.38
25	A	795	762	3.64
26	A	659	632	11.40
27	A	433	415	0.77
28	A	314	301	0.56
29	A	233	224	0.03
30	A	108	104	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.717	-0.245	-0.294
C2	0.538	0.518	0.308
C3	-0.717	-0.296	0.338
C4	-1.851	0.019	-0.278
H5	-0.667	-1.225	0.907
H6	1.511	-0.522	-1.332
H7	2.628	0.360	-0.278
H8	1.918	-1.165	0.262
H9	0.794	0.817	1.333
H10	0.361	1.442	-0.253
H11	-1.945	0.933	-0.859
H12	-2.726	-0.620	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5283	2.5154	3.5773	2.8437	1.0935	1.0936	1.0945	2.1513	2.1647	3.8876	4.4594
C2	1.5283		1.4963	2.5096	2.2019	2.1725	2.1767	2.1772	1.0980	1.0953	2.7747	3.4975
C3	2.5154	1.4963		1.3278	1.0908	2.7936	3.4641	2.7753	2.1247	2.1285	2.1095	2.1110
C4	3.5773	2.5096	1.3278		2.0866	3.5643	4.4918	3.9866	3.1983	2.6295	1.0872	1.0852
H5	2.8437	2.2019	1.0908	2.0866		3.2017	3.8433	2.6640	2.5467	3.0843	3.0675	2.4262
H6	1.0935	2.1725	2.7936	3.5643	3.2017		1.7712	1.7665	3.0676	2.5187	3.7791	4.3807
H7	1.0936	2.1767	3.4641	4.4918	3.8433	1.7712		1.7671	2.4834	2.5128	4.6453	5.4435
H8	1.0945	2.1772	2.7753	3.9866	2.6640	1.7665	1.7671		2.5178	3.0802	4.5361	4.7006
H9	2.1513	1.0980	2.1247	3.1983	2.5467	3.0676	2.4834	2.5178		1.7593	3.5105	4.1090
H10	2.1647	1.0953	2.1285	2.6295	3.0843	2.5187	2.5128	3.0802	1.7593		2.4374	3.7121
H11	3.8876	2.7747	2.1095	1.0872	3.0675	3.7791	4.6453	4.5361	3.5105	2.4374		1.8509
H12	4.4594	3.4975	2.1110	1.0852	2.4262	4.3807	5.4435	4.7006	4.1090	3.7121	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.528	C1	C2	H9	108.899
C1	C2	H10	110.101	C2	C1	H6	110.829
C2	C1	H7	111.155	C2	C1	H8	111.144
C2	C3	C4	125.297	C2	C3	H5	115.777
C3	C2	H9	109.004	C3	C2	H10	109.457
C3	C4	H11	121.413	C3	C4	H12	121.726
C4	C3	H5	118.921	H6	C1	H7	108.159
H6	C1	H8	107.683	H7	C1	H8	107.723
H9	C2	H10	106.673	H11	C4	H12	116.860

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: PBE1PBE/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	C	-0.342
2	C	-0.263
3	C	-0.151
4	C	-0.223
5	H	0.109
6	H	0.129
7	H	0.124
8	H	0.121
9	H	0.138
10	H	0.126
11	H	0.112
12	H	0.119

	x	y	z	Total
	0.353	0.039	0.098	0.368
CHELPG
AIM
ESP

	x	y	z
x	8.889	-0.088	0.881
y	-0.088	6.058	-0.522
z	0.881	-0.522	5.714

<r²>	102.373
(<r²>)^1/2	10.118

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)