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	hartrees
Energy at 0K	-157.115166
Energy at 298.15K	-157.123001
HF Energy	-157.115166
Nuclear repulsion energy	115.947926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3121	27.25
2	A	3071	3046	8.79
3	A	3044	3020	47.51
4	A	3038	3013	37.08
5	A	3029	3004	34.32
6	A	2982	2958	13.61
7	A	2968	2944	33.49
8	A	2932	2909	33.88
9	A	1672	1658	7.74
10	A	1501	1489	2.97
11	A	1491	1479	4.41
12	A	1473	1461	2.10
13	A	1439	1428	0.68
14	A	1397	1385	0.36
15	A	1325	1314	5.19
16	A	1297	1287	2.82
17	A	1270	1260	0.05
18	A	1178	1168	0.19
19	A	1071	1063	2.46
20	A	1006	998	8.78
21	A	991	983	2.84
22	A	970	962	2.00
23	A	894	887	32.74
24	A	837	830	1.79
25	A	783	777	2.84
26	A	633	628	6.85
27	A	422	419	0.80
28	A	308	305	0.38
29	A	231	229	0.02
30	A	107	106	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.746	-0.248	-0.296
C2	0.545	0.525	0.309
C3	-0.730	-0.296	0.342
C4	-1.880	0.016	-0.281
H5	-0.673	-1.228	0.924
H6	1.544	-0.536	-1.341
H7	2.662	0.365	-0.280
H8	1.953	-1.173	0.271
H9	0.806	0.834	1.339
H10	0.370	1.453	-0.263
H11	-1.985	0.931	-0.875
H12	-2.764	-0.626	-0.222

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5510	2.5571	3.6359	2.8810	1.1024	1.1030	1.1036	2.1747	2.1887	3.9560	4.5267
C2	1.5510		1.5168	2.5471	2.2216	2.2009	2.2036	2.2059	1.1073	1.1042	2.8228	3.5439
C3	2.5571	1.5168		1.3452	1.0995	2.8393	3.5117	2.8232	2.1518	2.1533	2.1366	2.1371
C4	3.6359	2.5471	1.3452		2.1108	3.6272	4.5560	4.0511	3.2416	2.6698	1.0959	1.0945
H5	2.8810	2.2216	1.0995	2.1108		3.2444	3.8879	2.7070	2.5715	3.1121	3.1013	2.4593
H6	1.1024	2.2009	2.8393	3.6272	3.2444		1.7849	1.7802	3.0992	2.5488	3.8507	4.4524
H7	1.1030	2.2036	3.5117	4.5560	3.8879	1.7849		1.7810	2.5080	2.5377	4.7197	5.5169
H8	1.1036	2.2059	2.8232	4.0511	2.7070	1.7802	1.7810		2.5469	3.1124	4.6097	4.7744
H9	2.1747	1.1073	2.1518	3.2416	2.5715	3.0992	2.5080	2.5469		1.7722	3.5640	4.1614
H10	2.1887	1.1042	2.1533	2.6698	3.1121	2.5488	2.5377	3.1124	1.7722		2.4887	3.7615
H11	3.9560	2.8228	2.1366	1.0959	3.1013	3.8507	4.7197	4.6097	3.5640	2.4887		1.8595
H12	4.5267	3.5439	2.1371	1.0945	2.4593	4.4524	5.5169	4.7744	4.1614	3.7615	1.8595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.918	C1	C2	H9	108.640
C1	C2	H10	109.896	C2	C1	H6	110.958
C2	C1	H7	111.134	C2	C1	H8	111.284
C2	C3	C4	125.632	C2	C3	H5	115.304
C3	C2	H9	109.178	C3	C2	H10	109.475
C3	C4	H11	121.818	C3	C4	H12	121.987
C4	C3	H5	119.059	H6	C1	H7	108.065
H6	C1	H8	107.603	H7	C1	H8	107.636
H9	C2	H10	106.527	H11	C4	H12	116.195

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

using model chemistry: BLYP/6-31G*

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	-0.402
2	C	-0.258
3	C	-0.008
4	C	-0.307
5	H	0.098
6	H	0.138
7	H	0.129
8	H	0.130
9	H	0.126
10	H	0.121
11	H	0.115
12	H	0.118

	x	y	z	Total
	0.337	0.017	0.101	0.352
CHELPG
AIM
ESP

	x	y	z
x	8.536	0.066	0.966
y	0.066	5.674	-0.694
z	0.966	-0.694	5.172

<r²>	104.571
(<r²>)^1/2	10.226

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

using model chemistry: BLYP/6-31G*

States and conformations

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